1-[1-[2-(4-aminocyclohexyl)ethyl]piperidin-4-yl]-3-[4-fluoro-2-[hydroxy-[methyl(propan-2-yl)amino]methyl]phenyl]imidazo[4,5-c]pyridin-2-one

C30H43FN6O2 — CID 134354437

About 1-[1-[2-(4-aminocyclohexyl)ethyl]piperidin-4-yl]-3-[4-fluoro-2-[hydroxy-[methyl(propan-2-yl)amino]methyl]phenyl]imidazo[4,5-c]pyridin-2-one

1-[1-[2-(4-aminocyclohexyl)ethyl]piperidin-4-yl]-3-[4-fluoro-2-[hydroxy-[methyl(propan-2-yl)amino]methyl]phenyl]imidazo[4,5-c]pyridin-2-one (PubChem CID 134354437) has the molecular formula C30H43FN6O2 and a molecular weight of 538.71 g/mol. Its IUPAC name is 1-[1-[2-(4-aminocyclohexyl)ethyl]piperidin-4-yl]-3-[4-fluoro-2-[hydroxy-[methyl(propan-2-yl)amino]methyl]phenyl]imidazo[4,5-c]pyridin-2-one.

Molecular Properties

• Compound Name: 1-[1-[2-(4-aminocyclohexyl)ethyl]piperidin-4-yl]-3-[4-fluoro-2-[hydroxy-[methyl(propan-2-yl)amino]methyl]phenyl]imidazo[4,5-c]pyridin-2-one
• PubChem CID: 134354437
• Molecular Formula: C30H43FN6O2
• Molecular Weight: 538.71 g/mol
• Exact Mass: 538.34
• IUPAC Name: 1-[1-[2-(4-aminocyclohexyl)ethyl]piperidin-4-yl]-3-[4-fluoro-2-[hydroxy-[methyl(propan-2-yl)amino]methyl]phenyl]imidazo[4,5-c]pyridin-2-one
• SMILES: CC(C)N(C)C(O)c1cc(F)ccc1-n1c(=O)n(C2CCN(CCC3CCC(N)CC3)CC2)c2ccncc21
• InChI: InChI=1S/C30H43FN6O2/c1-20(2)34(3)29(38)25-18-22(31)6-9-26(25)37-28-19-33-14-10-27(28)36(30(37)39)24-12-16-35(17-13-24)15-11-21-4-7-23(32)8-5-21/h6,9-10,14,18-21,23-24,29,38H,4-5,7-8,11-13,15-17,32H2,1-3H3
• InChIKey: CCSDCWVMPTWGHQ-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 92.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.71
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(4-aminocyclohexyl)ethyl]piperidin-4-yl]-3-[4-fluoro-2-[hydroxy-[methyl(propan-2-yl)amino]methyl]phenyl]imidazo[4,5-c]pyridin-2-one?

The IUPAC name of 1-[1-[2-(4-aminocyclohexyl)ethyl]piperidin-4-yl]-3-[4-fluoro-2-[hydroxy-[methyl(propan-2-yl)amino]methyl]phenyl]imidazo[4,5-c]pyridin-2-one (CID 134354437) is 1-[1-[2-(4-aminocyclohexyl)ethyl]piperidin-4-yl]-3-[4-fluoro-2-[hydroxy-[methyl(propan-2-yl)amino]methyl]phenyl]imidazo[4,5-c]pyridin-2-one.

What is the SMILES notation for 1-[1-[2-(4-aminocyclohexyl)ethyl]piperidin-4-yl]-3-[4-fluoro-2-[hydroxy-[methyl(propan-2-yl)amino]methyl]phenyl]imidazo[4,5-c]pyridin-2-one?

The canonical SMILES for 1-[1-[2-(4-aminocyclohexyl)ethyl]piperidin-4-yl]-3-[4-fluoro-2-[hydroxy-[methyl(propan-2-yl)amino]methyl]phenyl]imidazo[4,5-c]pyridin-2-one is CC(C)N(C)C(O)c1cc(F)ccc1-n1c(=O)n(C2CCN(CCC3CCC(N)CC3)CC2)c2ccncc21.

What is the InChIKey of 1-[1-[2-(4-aminocyclohexyl)ethyl]piperidin-4-yl]-3-[4-fluoro-2-[hydroxy-[methyl(propan-2-yl)amino]methyl]phenyl]imidazo[4,5-c]pyridin-2-one?

The InChIKey is CCSDCWVMPTWGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43FN6O2/c1-20(2)34(3)29(38)25-18-22(31)6-9-26(25)37-28-19-33-14-10-27(28)36(30(37)39)24-12-16-35(17-13-24)15-11-21-4-7-23(32)8-5-21/h6,9-10,14,18-21,23-24,29,38H,4-5,7-8,11-13,15-17,32H2,1-3H3.

What are the key properties of 1-[1-[2-(4-aminocyclohexyl)ethyl]piperidin-4-yl]-3-[4-fluoro-2-[hydroxy-[methyl(propan-2-yl)amino]methyl]phenyl]imidazo[4,5-c]pyridin-2-one?

1-[1-[2-(4-aminocyclohexyl)ethyl]piperidin-4-yl]-3-[4-fluoro-2-[hydroxy-[methyl(propan-2-yl)amino]methyl]phenyl]imidazo[4,5-c]pyridin-2-one has a molecular weight of 538.71 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-(4-aminocyclohexyl)ethyl]piperidin-4-yl]-3-[4-fluoro-2-[hydroxy-[methyl(propan-2-yl)amino]methyl]phenyl]imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 134354437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).