N-[3-[2-chloro-3-[[5-(cyclopropylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-3-methyl-6-propyl-4,5,6,7,8,9-hexahydrocycloocta[d]imidazole-2-carboxamide

C39H48ClN7O2 — CID 163420190

About N-[3-[2-chloro-3-[[5-(cyclopropylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-3-methyl-6-propyl-4,5,6,7,8,9-hexahydrocycloocta[d]imidazole-2-carboxamide

N-[3-[2-chloro-3-[[5-(cyclopropylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-3-methyl-6-propyl-4,5,6,7,8,9-hexahydrocycloocta[d]imidazole-2-carboxamide (PubChem CID 163420190) has the molecular formula C39H48ClN7O2 and a molecular weight of 682.31 g/mol. Its IUPAC name is N-[3-[2-chloro-3-[[5-(cyclopropylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-3-methyl-6-propyl-4,5,6,7,8,9-hexahydrocycloocta[d]imidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-chloro-3-[[5-(cyclopropylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-3-methyl-6-propyl-4,5,6,7,8,9-hexahydrocycloocta[d]imidazole-2-carboxamide
• PubChem CID: 163420190
• Molecular Formula: C39H48ClN7O2
• Molecular Weight: 682.31 g/mol
• Exact Mass: 681.36
• IUPAC Name: N-[3-[2-chloro-3-[[5-(cyclopropylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-3-methyl-6-propyl-4,5,6,7,8,9-hexahydrocycloocta[d]imidazole-2-carboxamide
• SMILES: CCCC1CCCc2nc(C(=O)Nc3cccc(-c4cccc(NC(=O)c5nc6c(n5C)CCN(CC5CC5)C6)c4Cl)c3C)n(C)c2CC1
• InChI: InChI=1S/C39H48ClN7O2/c1-5-9-25-10-6-14-30-33(19-18-25)45(3)36(41-30)38(48)43-29-13-7-11-27(24(29)2)28-12-8-15-31(35(28)40)44-39(49)37-42-32-23-47(22-26-16-17-26)21-20-34(32)46(37)4/h7-8,11-13,15,25-26H,5-6,9-10,14,16-23H2,1-4H3,(H,43,48)(H,44,49)
• InChIKey: AHUQBXJYNUTYGS-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 97.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.31
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-chloro-3-[[5-(cyclopropylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-3-methyl-6-propyl-4,5,6,7,8,9-hexahydrocycloocta[d]imidazole-2-carboxamide?

The IUPAC name of N-[3-[2-chloro-3-[[5-(cyclopropylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-3-methyl-6-propyl-4,5,6,7,8,9-hexahydrocycloocta[d]imidazole-2-carboxamide (CID 163420190) is N-[3-[2-chloro-3-[[5-(cyclopropylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-3-methyl-6-propyl-4,5,6,7,8,9-hexahydrocycloocta[d]imidazole-2-carboxamide.

What is the SMILES notation for N-[3-[2-chloro-3-[[5-(cyclopropylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-3-methyl-6-propyl-4,5,6,7,8,9-hexahydrocycloocta[d]imidazole-2-carboxamide?

The canonical SMILES for N-[3-[2-chloro-3-[[5-(cyclopropylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-3-methyl-6-propyl-4,5,6,7,8,9-hexahydrocycloocta[d]imidazole-2-carboxamide is CCCC1CCCc2nc(C(=O)Nc3cccc(-c4cccc(NC(=O)c5nc6c(n5C)CCN(CC5CC5)C6)c4Cl)c3C)n(C)c2CC1.

What is the InChIKey of N-[3-[2-chloro-3-[[5-(cyclopropylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-3-methyl-6-propyl-4,5,6,7,8,9-hexahydrocycloocta[d]imidazole-2-carboxamide?

The InChIKey is AHUQBXJYNUTYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48ClN7O2/c1-5-9-25-10-6-14-30-33(19-18-25)45(3)36(41-30)38(48)43-29-13-7-11-27(24(29)2)28-12-8-15-31(35(28)40)44-39(49)37-42-32-23-47(22-26-16-17-26)21-20-34(32)46(37)4/h7-8,11-13,15,25-26H,5-6,9-10,14,16-23H2,1-4H3,(H,43,48)(H,44,49).

What are the key properties of N-[3-[2-chloro-3-[[5-(cyclopropylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-3-methyl-6-propyl-4,5,6,7,8,9-hexahydrocycloocta[d]imidazole-2-carboxamide?

N-[3-[2-chloro-3-[[5-(cyclopropylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-3-methyl-6-propyl-4,5,6,7,8,9-hexahydrocycloocta[d]imidazole-2-carboxamide has a molecular weight of 682.31 g/mol, XLogP of 7.74, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-chloro-3-[[5-(cyclopropylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-3-methyl-6-propyl-4,5,6,7,8,9-hexahydrocycloocta[d]imidazole-2-carboxamide is sourced from PubChem (CID 163420190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).