5-[2-(1-bicyclo[2.2.1]heptanyl)ethyl]-N-[3-[2-chloro-3-[[5-(2-hydroxyethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide

C40H49ClN8O3 — CID 175849123

About 5-[2-(1-bicyclo[2.2.1]heptanyl)ethyl]-N-[3-[2-chloro-3-[[5-(2-hydroxyethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide

5-[2-(1-bicyclo[2.2.1]heptanyl)ethyl]-N-[3-[2-chloro-3-[[5-(2-hydroxyethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide (PubChem CID 175849123) has the molecular formula C40H49ClN8O3 and a molecular weight of 725.34 g/mol. Its IUPAC name is 5-[2-(1-bicyclo[2.2.1]heptanyl)ethyl]-N-[3-[2-chloro-3-[[5-(2-hydroxyethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[2-(1-bicyclo[2.2.1]heptanyl)ethyl]-N-[3-[2-chloro-3-[[5-(2-hydroxyethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide
• PubChem CID: 175849123
• Molecular Formula: C40H49ClN8O3
• Molecular Weight: 725.34 g/mol
• Exact Mass: 724.36
• IUPAC Name: 5-[2-(1-bicyclo[2.2.1]heptanyl)ethyl]-N-[3-[2-chloro-3-[[5-(2-hydroxyethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide
• SMILES: Cc1c(NC(=O)c2nc3c(n2C)CCN(CCC24CCC(CC2)C4)C3)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(CCO)C3)c1Cl
• InChI: InChI=1S/C40H49ClN8O3/c1-25-27(28-7-5-9-30(35(28)41)45-39(52)37-43-32-24-49(20-21-50)18-13-34(32)47(37)3)6-4-8-29(25)44-38(51)36-42-31-23-48(17-12-33(31)46(36)2)19-16-40-14-10-26(22-40)11-15-40/h4-9,26,50H,10-24H2,1-3H3,(H,44,51)(H,45,52)
• InChIKey: DFZANCVDWCAYFV-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 120.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.34
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-bicyclo[2.2.1]heptanyl)ethyl]-N-[3-[2-chloro-3-[[5-(2-hydroxyethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide?

The IUPAC name of 5-[2-(1-bicyclo[2.2.1]heptanyl)ethyl]-N-[3-[2-chloro-3-[[5-(2-hydroxyethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide (CID 175849123) is 5-[2-(1-bicyclo[2.2.1]heptanyl)ethyl]-N-[3-[2-chloro-3-[[5-(2-hydroxyethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide.

What is the SMILES notation for 5-[2-(1-bicyclo[2.2.1]heptanyl)ethyl]-N-[3-[2-chloro-3-[[5-(2-hydroxyethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide?

The canonical SMILES for 5-[2-(1-bicyclo[2.2.1]heptanyl)ethyl]-N-[3-[2-chloro-3-[[5-(2-hydroxyethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide is Cc1c(NC(=O)c2nc3c(n2C)CCN(CCC24CCC(CC2)C4)C3)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(CCO)C3)c1Cl.

What is the InChIKey of 5-[2-(1-bicyclo[2.2.1]heptanyl)ethyl]-N-[3-[2-chloro-3-[[5-(2-hydroxyethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide?

The InChIKey is DFZANCVDWCAYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49ClN8O3/c1-25-27(28-7-5-9-30(35(28)41)45-39(52)37-43-32-24-49(20-21-50)18-13-34(32)47(37)3)6-4-8-29(25)44-38(51)36-42-31-23-48(17-12-33(31)46(36)2)19-16-40-14-10-26(22-40)11-15-40/h4-9,26,50H,10-24H2,1-3H3,(H,44,51)(H,45,52).

What are the key properties of 5-[2-(1-bicyclo[2.2.1]heptanyl)ethyl]-N-[3-[2-chloro-3-[[5-(2-hydroxyethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide?

5-[2-(1-bicyclo[2.2.1]heptanyl)ethyl]-N-[3-[2-chloro-3-[[5-(2-hydroxyethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide has a molecular weight of 725.34 g/mol, XLogP of 5.97, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(1-bicyclo[2.2.1]heptanyl)ethyl]-N-[3-[2-chloro-3-[[5-(2-hydroxyethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide is sourced from PubChem (CID 175849123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).