4-[2-[[2-chloro-3-[2-methyl-3-[(1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]anilino]-hydroxymethyl]-3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]imidazol-6-yl]-1-methylcyclohexane-1-carboxylic acid

C40H50ClN7O4 — CID 170080292

About 4-[2-[[2-chloro-3-[2-methyl-3-[(1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]anilino]-hydroxymethyl]-3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]imidazol-6-yl]-1-methylcyclohexane-1-carboxylic acid

4-[2-[[2-chloro-3-[2-methyl-3-[(1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]anilino]-hydroxymethyl]-3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]imidazol-6-yl]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 170080292) has the molecular formula C40H50ClN7O4 and a molecular weight of 728.34 g/mol. Its IUPAC name is 4-[2-[[2-chloro-3-[2-methyl-3-[(1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]anilino]-hydroxymethyl]-3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]imidazol-6-yl]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[[2-chloro-3-[2-methyl-3-[(1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]anilino]-hydroxymethyl]-3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]imidazol-6-yl]-1-methylcyclohexane-1-carboxylic acid
• PubChem CID: 170080292
• Molecular Formula: C40H50ClN7O4
• Molecular Weight: 728.34 g/mol
• Exact Mass: 727.36
• IUPAC Name: 4-[2-[[2-chloro-3-[2-methyl-3-[(1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]anilino]-hydroxymethyl]-3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]imidazol-6-yl]-1-methylcyclohexane-1-carboxylic acid
• SMILES: Cc1c(NC(=O)c2nc3c(n2C)CCNC3)cccc1-c1cccc(NC(O)c2nc3c(n2C)CCC(C2CCC(C)(C(=O)O)CC2)CCC3)c1Cl
• InChI: InChI=1S/C40H50ClN7O4/c1-23-26(9-6-11-28(23)45-37(49)36-44-31-22-42-21-18-33(31)48(36)4)27-10-7-13-30(34(27)41)46-38(50)35-43-29-12-5-8-24(14-15-32(29)47(35)3)25-16-19-40(2,20-17-25)39(51)52/h6-7,9-11,13,24-25,38,42,46,50H,5,8,12,14-22H2,1-4H3,(H,45,49)(H,51,52)
• InChIKey: HQEWRGZNRVRUID-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 146.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.34
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-chloro-3-[2-methyl-3-[(1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]anilino]-hydroxymethyl]-3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]imidazol-6-yl]-1-methylcyclohexane-1-carboxylic acid?

The IUPAC name of 4-[2-[[2-chloro-3-[2-methyl-3-[(1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]anilino]-hydroxymethyl]-3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]imidazol-6-yl]-1-methylcyclohexane-1-carboxylic acid (CID 170080292) is 4-[2-[[2-chloro-3-[2-methyl-3-[(1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]anilino]-hydroxymethyl]-3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]imidazol-6-yl]-1-methylcyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[2-[[2-chloro-3-[2-methyl-3-[(1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]anilino]-hydroxymethyl]-3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]imidazol-6-yl]-1-methylcyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[2-[[2-chloro-3-[2-methyl-3-[(1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]anilino]-hydroxymethyl]-3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]imidazol-6-yl]-1-methylcyclohexane-1-carboxylic acid is Cc1c(NC(=O)c2nc3c(n2C)CCNC3)cccc1-c1cccc(NC(O)c2nc3c(n2C)CCC(C2CCC(C)(C(=O)O)CC2)CCC3)c1Cl.

What is the InChIKey of 4-[2-[[2-chloro-3-[2-methyl-3-[(1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]anilino]-hydroxymethyl]-3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]imidazol-6-yl]-1-methylcyclohexane-1-carboxylic acid?

The InChIKey is HQEWRGZNRVRUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50ClN7O4/c1-23-26(9-6-11-28(23)45-37(49)36-44-31-22-42-21-18-33(31)48(36)4)27-10-7-13-30(34(27)41)46-38(50)35-43-29-12-5-8-24(14-15-32(29)47(35)3)25-16-19-40(2,20-17-25)39(51)52/h6-7,9-11,13,24-25,38,42,46,50H,5,8,12,14-22H2,1-4H3,(H,45,49)(H,51,52).

What are the key properties of 4-[2-[[2-chloro-3-[2-methyl-3-[(1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]anilino]-hydroxymethyl]-3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]imidazol-6-yl]-1-methylcyclohexane-1-carboxylic acid?

4-[2-[[2-chloro-3-[2-methyl-3-[(1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]anilino]-hydroxymethyl]-3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]imidazol-6-yl]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 728.34 g/mol, XLogP of 6.95, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[2-chloro-3-[2-methyl-3-[(1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]anilino]-hydroxymethyl]-3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]imidazol-6-yl]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 170080292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).