tert-butyl 4-[[2-[[2-chloro-3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylate

C39H43Cl2N5O5 — CID 175969432

About tert-butyl 4-[[2-[[2-chloro-3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylate

tert-butyl 4-[[2-[[2-chloro-3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylate (PubChem CID 175969432) has the molecular formula C39H43Cl2N5O5 and a molecular weight of 732.71 g/mol. Its IUPAC name is tert-butyl 4-[[2-[[2-chloro-3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[2-[[2-chloro-3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylate
• PubChem CID: 175969432
• Molecular Formula: C39H43Cl2N5O5
• Molecular Weight: 732.71 g/mol
• Exact Mass: 731.26
• IUPAC Name: tert-butyl 4-[[2-[[2-chloro-3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylate
• SMILES: COc1cc(-c2nccc(-c3cccc(NC(=O)c4nc5c(n4C)CCN(CC4CCC(C(=O)OC(C)(C)C)CC4)C5)c3Cl)c2Cl)ccc1C=O
• InChI: InChI=1S/C39H43Cl2N5O5/c1-39(2,3)51-38(49)24-11-9-23(10-12-24)20-46-18-16-31-30(21-46)43-36(45(31)4)37(48)44-29-8-6-7-27(33(29)40)28-15-17-42-35(34(28)41)25-13-14-26(22-47)32(19-25)50-5/h6-8,13-15,17,19,22-24H,9-12,16,18,20-21H2,1-5H3,(H,44,48)
• InChIKey: YXCMUEJXXXOTJQ-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 115.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.71
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[[2-chloro-3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylate?

The IUPAC name of tert-butyl 4-[[2-[[2-chloro-3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylate (CID 175969432) is tert-butyl 4-[[2-[[2-chloro-3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[2-[[2-chloro-3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[2-[[2-chloro-3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylate is COc1cc(-c2nccc(-c3cccc(NC(=O)c4nc5c(n4C)CCN(CC4CCC(C(=O)OC(C)(C)C)CC4)C5)c3Cl)c2Cl)ccc1C=O.

What is the InChIKey of tert-butyl 4-[[2-[[2-chloro-3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylate?

The InChIKey is YXCMUEJXXXOTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43Cl2N5O5/c1-39(2,3)51-38(49)24-11-9-23(10-12-24)20-46-18-16-31-30(21-46)43-36(45(31)4)37(48)44-29-8-6-7-27(33(29)40)28-15-17-42-35(34(28)41)25-13-14-26(22-47)32(19-25)50-5/h6-8,13-15,17,19,22-24H,9-12,16,18,20-21H2,1-5H3,(H,44,48).

What are the key properties of tert-butyl 4-[[2-[[2-chloro-3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylate?

tert-butyl 4-[[2-[[2-chloro-3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylate has a molecular weight of 732.71 g/mol, XLogP of 8.04, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[2-[[2-chloro-3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 175969432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).