tert-butyl 2-[[6-chloro-5-(2-chlorophenyl)-1-[[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]cyclohexa-2,4-dien-1-yl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate

C38H46Cl2N8O6 — CID 170657732

About tert-butyl 2-[[6-chloro-5-(2-chlorophenyl)-1-[[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]cyclohexa-2,4-dien-1-yl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate

tert-butyl 2-[[6-chloro-5-(2-chlorophenyl)-1-[[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]cyclohexa-2,4-dien-1-yl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate (PubChem CID 170657732) has the molecular formula C38H46Cl2N8O6 and a molecular weight of 781.74 g/mol. Its IUPAC name is tert-butyl 2-[[6-chloro-5-(2-chlorophenyl)-1-[[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]cyclohexa-2,4-dien-1-yl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[6-chloro-5-(2-chlorophenyl)-1-[[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]cyclohexa-2,4-dien-1-yl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
• PubChem CID: 170657732
• Molecular Formula: C38H46Cl2N8O6
• Molecular Weight: 781.74 g/mol
• Exact Mass: 780.29
• IUPAC Name: tert-butyl 2-[[6-chloro-5-(2-chlorophenyl)-1-[[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]cyclohexa-2,4-dien-1-yl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
• SMILES: Cn1c(C(=O)NC2(NC(=O)c3nc4c(n3C)CCN(C(=O)OC(C)(C)C)C4)C=CC=C(c3ccccc3Cl)C2Cl)nc2c1CCN(C(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C38H46Cl2N8O6/c1-36(2,3)53-34(51)47-18-15-27-25(20-47)41-30(45(27)7)32(49)43-38(17-11-13-23(29(38)40)22-12-9-10-14-24(22)39)44-33(50)31-42-26-21-48(19-16-28(26)46(31)8)35(52)54-37(4,5)6/h9-14,17,29H,15-16,18-21H2,1-8H3,(H,43,49)(H,44,50)
• InChIKey: CLDOCJHXTRPATD-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 152.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.74
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[6-chloro-5-(2-chlorophenyl)-1-[[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]cyclohexa-2,4-dien-1-yl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?

The IUPAC name of tert-butyl 2-[[6-chloro-5-(2-chlorophenyl)-1-[[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]cyclohexa-2,4-dien-1-yl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate (CID 170657732) is tert-butyl 2-[[6-chloro-5-(2-chlorophenyl)-1-[[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]cyclohexa-2,4-dien-1-yl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate.

What is the SMILES notation for tert-butyl 2-[[6-chloro-5-(2-chlorophenyl)-1-[[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]cyclohexa-2,4-dien-1-yl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?

The canonical SMILES for tert-butyl 2-[[6-chloro-5-(2-chlorophenyl)-1-[[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]cyclohexa-2,4-dien-1-yl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate is Cn1c(C(=O)NC2(NC(=O)c3nc4c(n3C)CCN(C(=O)OC(C)(C)C)C4)C=CC=C(c3ccccc3Cl)C2Cl)nc2c1CCN(C(=O)OC(C)(C)C)C2.

What is the InChIKey of tert-butyl 2-[[6-chloro-5-(2-chlorophenyl)-1-[[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]cyclohexa-2,4-dien-1-yl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?

The InChIKey is CLDOCJHXTRPATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46Cl2N8O6/c1-36(2,3)53-34(51)47-18-15-27-25(20-47)41-30(45(27)7)32(49)43-38(17-11-13-23(29(38)40)22-12-9-10-14-24(22)39)44-33(50)31-42-26-21-48(19-16-28(26)46(31)8)35(52)54-37(4,5)6/h9-14,17,29H,15-16,18-21H2,1-8H3,(H,43,49)(H,44,50).

What are the key properties of tert-butyl 2-[[6-chloro-5-(2-chlorophenyl)-1-[[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]cyclohexa-2,4-dien-1-yl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?

tert-butyl 2-[[6-chloro-5-(2-chlorophenyl)-1-[[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]cyclohexa-2,4-dien-1-yl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate has a molecular weight of 781.74 g/mol, XLogP of 5.51, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[6-chloro-5-(2-chlorophenyl)-1-[[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]cyclohexa-2,4-dien-1-yl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 170657732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).