compound 2b-1 [PMID: 12614873]   Click here for help

GtoPdb Ligand ID: 3696

Compound class: Synthetic organic
Comment: The reference states that the chiral specification for carbon 9 was not determined. The structure shown here does not specify stereochemistry at carbon 9; however, the authors indicate it would be in either the R or S configuration.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 87.9
Molecular weight 584.37
XLogP 5.55
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES NCC1CCCN(C1)C(=O)c1ccc2c(c1)C(C(=O)NC1CCN(CC1)CC1=CCCCCCCC1)c1c(O2)cccc1
Isomeric SMILES NC[C@@H]1CCCN(C1)C(=O)c1ccc2c(c1)C(C(=O)NC1CCN(CC1)CC1=CCCCCCCC1)c1c(O2)cccc1
InChI InChI=1S/C36H48N4O3/c37-23-27-12-9-19-40(25-27)36(42)28-15-16-33-31(22-28)34(30-13-7-8-14-32(30)43-33)35(41)38-29-17-20-39(21-18-29)24-26-10-5-3-1-2-4-6-11-26/h7-8,10,13-16,22,27,29,34H,1-6,9,11-12,17-21,23-25,37H2,(H,38,41)/b26-10+/t27-,34?/m0/s1
InChI Key AAPRNHKWNGDTOT-UXYOARKHSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[(3S)-3-(aminomethyl)piperidine-1-carbonyl]-N-[1-(cyclononen-1-ylmethyl)piperidin-4-yl]-9H-xanthene-9-carboxamide
Database Links Click here for help
GtoPdb PubChem SID 178100585
PubChem CID 73755059
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