6-[(1R,5S)-3-[[3-[(4-hydroxycyclohexyl)amino]benzoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]pyridine-3-carboxamide

C39H51N7O3 — CID 67405344

About 6-[(1R,5S)-3-[[3-[(4-hydroxycyclohexyl)amino]benzoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]pyridine-3-carboxamide

6-[(1R,5S)-3-[[3-[(4-hydroxycyclohexyl)amino]benzoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]pyridine-3-carboxamide (PubChem CID 67405344) has the molecular formula C39H51N7O3 and a molecular weight of 665.88 g/mol. Its IUPAC name is 6-[(1R,5S)-3-[[3-[(4-hydroxycyclohexyl)amino]benzoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[(1R,5S)-3-[[3-[(4-hydroxycyclohexyl)amino]benzoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]pyridine-3-carboxamide
• PubChem CID: 67405344
• Molecular Formula: C39H51N7O3
• Molecular Weight: 665.88 g/mol
• Exact Mass: 665.41
• IUPAC Name: 6-[(1R,5S)-3-[[3-[(4-hydroxycyclohexyl)amino]benzoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]pyridine-3-carboxamide
• SMILES: C[C@H](NC(=O)c1ccc(N2[C@@H]3CC[C@H]2CC(NC(=O)c2cccc(NC4CCC(O)CC4)c2)C3)nc1)c1ccc(N2CCN(C)CC2)cc1
• InChI: InChI=1S/C39H51N7O3/c1-26(27-6-11-33(12-7-27)45-20-18-44(2)19-21-45)41-39(49)29-8-17-37(40-25-29)46-34-13-14-35(46)24-32(23-34)43-38(48)28-4-3-5-31(22-28)42-30-9-15-36(47)16-10-30/h3-8,11-12,17,22,25-26,30,32,34-36,42,47H,9-10,13-16,18-21,23-24H2,1-2H3,(H,41,49)(H,43,48)/t26-,30?,32?,34-,35+,36?/m0/s1
• InChIKey: IRIKPHZPVAFMBE-FAWNBHCBSA-N
• XLogP: 4.97
• TPSA: 113.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.88
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(1R,5S)-3-[[3-[(4-hydroxycyclohexyl)amino]benzoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]pyridine-3-carboxamide?

The IUPAC name of 6-[(1R,5S)-3-[[3-[(4-hydroxycyclohexyl)amino]benzoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]pyridine-3-carboxamide (CID 67405344) is 6-[(1R,5S)-3-[[3-[(4-hydroxycyclohexyl)amino]benzoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]pyridine-3-carboxamide.

What is the SMILES notation for 6-[(1R,5S)-3-[[3-[(4-hydroxycyclohexyl)amino]benzoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]pyridine-3-carboxamide?

The canonical SMILES for 6-[(1R,5S)-3-[[3-[(4-hydroxycyclohexyl)amino]benzoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]pyridine-3-carboxamide is C[C@H](NC(=O)c1ccc(N2[C@@H]3CC[C@H]2CC(NC(=O)c2cccc(NC4CCC(O)CC4)c2)C3)nc1)c1ccc(N2CCN(C)CC2)cc1.

What is the InChIKey of 6-[(1R,5S)-3-[[3-[(4-hydroxycyclohexyl)amino]benzoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]pyridine-3-carboxamide?

The InChIKey is IRIKPHZPVAFMBE-FAWNBHCBSA-N. The full InChI is InChI=1S/C39H51N7O3/c1-26(27-6-11-33(12-7-27)45-20-18-44(2)19-21-45)41-39(49)29-8-17-37(40-25-29)46-34-13-14-35(46)24-32(23-34)43-38(48)28-4-3-5-31(22-28)42-30-9-15-36(47)16-10-30/h3-8,11-12,17,22,25-26,30,32,34-36,42,47H,9-10,13-16,18-21,23-24H2,1-2H3,(H,41,49)(H,43,48)/t26-,30?,32?,34-,35+,36?/m0/s1.

What are the key properties of 6-[(1R,5S)-3-[[3-[(4-hydroxycyclohexyl)amino]benzoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]pyridine-3-carboxamide?

6-[(1R,5S)-3-[[3-[(4-hydroxycyclohexyl)amino]benzoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]pyridine-3-carboxamide has a molecular weight of 665.88 g/mol, XLogP of 4.97, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1R,5S)-3-[[3-[(4-hydroxycyclohexyl)amino]benzoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 67405344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).