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

C31H30Cl2N6O5 — CID 170734980

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

tert-butyl 2-[[2-chloro-3-[3-chloro-4-(5-formyl-6-methoxy-2-pyridinyl)-2-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate (PubChem CID 170734980) has the molecular formula C31H30Cl2N6O5 and a molecular weight of 637.52 g/mol. Its IUPAC name is tert-butyl 2-[[2-chloro-3-[3-chloro-4-(5-formyl-6-methoxy-2-pyridinyl)-2-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-chloro-3-[3-chloro-4-(5-formyl-6-methoxy-2-pyridinyl)-2-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
• PubChem CID: 170734980
• Molecular Formula: C31H30Cl2N6O5
• Molecular Weight: 637.52 g/mol
• Exact Mass: 636.17
• IUPAC Name: tert-butyl 2-[[2-chloro-3-[3-chloro-4-(5-formyl-6-methoxy-2-pyridinyl)-2-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
• SMILES: COc1nc(-c2ccnc(-c3cccc(NC(=O)c4nc5c(n4C)CCN(C(=O)OC(C)(C)C)C5)c3Cl)c2Cl)ccc1C=O
• InChI: InChI=1S/C31H30Cl2N6O5/c1-31(2,3)44-30(42)39-14-12-23-22(15-39)35-27(38(23)4)28(41)36-21-8-6-7-19(24(21)32)26-25(33)18(11-13-34-26)20-10-9-17(16-40)29(37-20)43-5/h6-11,13,16H,12,14-15H2,1-5H3,(H,36,41)
• InChIKey: ZLZOJAGGXILOMY-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 128.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.52
LogP ≤ 5	6.22
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 2-[[2-chloro-3-[3-chloro-4-(5-formyl-6-methoxy-2-pyridinyl)-2-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?

The IUPAC name of tert-butyl 2-[[2-chloro-3-[3-chloro-4-(5-formyl-6-methoxy-2-pyridinyl)-2-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate (CID 170734980) is tert-butyl 2-[[2-chloro-3-[3-chloro-4-(5-formyl-6-methoxy-2-pyridinyl)-2-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate.

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

The canonical SMILES for tert-butyl 2-[[2-chloro-3-[3-chloro-4-(5-formyl-6-methoxy-2-pyridinyl)-2-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate is COc1nc(-c2ccnc(-c3cccc(NC(=O)c4nc5c(n4C)CCN(C(=O)OC(C)(C)C)C5)c3Cl)c2Cl)ccc1C=O.

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

The InChIKey is ZLZOJAGGXILOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30Cl2N6O5/c1-31(2,3)44-30(42)39-14-12-23-22(15-39)35-27(38(23)4)28(41)36-21-8-6-7-19(24(21)32)26-25(33)18(11-13-34-26)20-10-9-17(16-40)29(37-20)43-5/h6-11,13,16H,12,14-15H2,1-5H3,(H,36,41).

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

tert-butyl 2-[[2-chloro-3-[3-chloro-4-(5-formyl-6-methoxy-2-pyridinyl)-2-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate has a molecular weight of 637.52 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-chloro-3-[3-chloro-4-(5-formyl-6-methoxy-2-pyridinyl)-2-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 170734980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).