ethyl 4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[(3R)-3-phenylmorpholin-4-yl]imidazo[4,5-c]pyridine-6-carboxylate

C32H36ClN5O3 — CID 90235849

About ethyl 4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[(3R)-3-phenylmorpholin-4-yl]imidazo[4,5-c]pyridine-6-carboxylate

ethyl 4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[(3R)-3-phenylmorpholin-4-yl]imidazo[4,5-c]pyridine-6-carboxylate (PubChem CID 90235849) has the molecular formula C32H36ClN5O3 and a molecular weight of 574.13 g/mol. Its IUPAC name is ethyl 4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[(3R)-3-phenylmorpholin-4-yl]imidazo[4,5-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[(3R)-3-phenylmorpholin-4-yl]imidazo[4,5-c]pyridine-6-carboxylate
• PubChem CID: 90235849
• Molecular Formula: C32H36ClN5O3
• Molecular Weight: 574.13 g/mol
• Exact Mass: 573.25
• IUPAC Name: ethyl 4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[(3R)-3-phenylmorpholin-4-yl]imidazo[4,5-c]pyridine-6-carboxylate
• SMILES: CCOC(=O)c1cc2nc(N3CCOC[C@H]3c3ccccc3)n(CC3CCC(C)CC3)c2c(-c2cncc(Cl)c2)n1
• InChI: InChI=1S/C32H36ClN5O3/c1-3-41-31(39)27-16-26-30(29(35-27)24-15-25(33)18-34-17-24)38(19-22-11-9-21(2)10-12-22)32(36-26)37-13-14-40-20-28(37)23-7-5-4-6-8-23/h4-8,15-18,21-22,28H,3,9-14,19-20H2,1-2H3/t21?,22?,28-/m0/s1
• InChIKey: FNAMBLUKCRUASU-HVKFLMNHSA-N
• XLogP: 6.73
• TPSA: 82.37 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.13
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[(3R)-3-phenylmorpholin-4-yl]imidazo[4,5-c]pyridine-6-carboxylate?

The IUPAC name of ethyl 4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[(3R)-3-phenylmorpholin-4-yl]imidazo[4,5-c]pyridine-6-carboxylate (CID 90235849) is ethyl 4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[(3R)-3-phenylmorpholin-4-yl]imidazo[4,5-c]pyridine-6-carboxylate.

What is the SMILES notation for ethyl 4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[(3R)-3-phenylmorpholin-4-yl]imidazo[4,5-c]pyridine-6-carboxylate?

The canonical SMILES for ethyl 4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[(3R)-3-phenylmorpholin-4-yl]imidazo[4,5-c]pyridine-6-carboxylate is CCOC(=O)c1cc2nc(N3CCOC[C@H]3c3ccccc3)n(CC3CCC(C)CC3)c2c(-c2cncc(Cl)c2)n1.

What is the InChIKey of ethyl 4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[(3R)-3-phenylmorpholin-4-yl]imidazo[4,5-c]pyridine-6-carboxylate?

The InChIKey is FNAMBLUKCRUASU-HVKFLMNHSA-N. The full InChI is InChI=1S/C32H36ClN5O3/c1-3-41-31(39)27-16-26-30(29(35-27)24-15-25(33)18-34-17-24)38(19-22-11-9-21(2)10-12-22)32(36-26)37-13-14-40-20-28(37)23-7-5-4-6-8-23/h4-8,15-18,21-22,28H,3,9-14,19-20H2,1-2H3/t21?,22?,28-/m0/s1.

What are the key properties of ethyl 4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[(3R)-3-phenylmorpholin-4-yl]imidazo[4,5-c]pyridine-6-carboxylate?

ethyl 4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[(3R)-3-phenylmorpholin-4-yl]imidazo[4,5-c]pyridine-6-carboxylate has a molecular weight of 574.13 g/mol, XLogP of 6.73, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[(3R)-3-phenylmorpholin-4-yl]imidazo[4,5-c]pyridine-6-carboxylate is sourced from PubChem (CID 90235849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).