4-[[2-[[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]-4-pyridinyl]phenyl]carbamoyl]-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid

C40H45Cl2N7O5 — CID 170735035

About 4-[[2-[[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]-4-pyridinyl]phenyl]carbamoyl]-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid

4-[[2-[[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]-4-pyridinyl]phenyl]carbamoyl]-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid (PubChem CID 170735035) has the molecular formula C40H45Cl2N7O5 and a molecular weight of 774.75 g/mol. Its IUPAC name is 4-[[2-[[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]-4-pyridinyl]phenyl]carbamoyl]-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[2-[[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]-4-pyridinyl]phenyl]carbamoyl]-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid
• PubChem CID: 170735035
• Molecular Formula: C40H45Cl2N7O5
• Molecular Weight: 774.75 g/mol
• Exact Mass: 773.29
• IUPAC Name: 4-[[2-[[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]-4-pyridinyl]phenyl]carbamoyl]-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid
• SMILES: COc1cc(-c2nccc(-c3cccc(NC(=O)c4nc5c(n4C)CN(CC4CCC(C(=O)O)CC4)CC5)c3Cl)c2Cl)ccc1CNCC1CCC(=O)N1
• InChI: InChI=1S/C40H45Cl2N7O5/c1-48-32-22-49(21-23-6-8-24(9-7-23)40(52)53)17-15-30(32)46-38(48)39(51)47-31-5-3-4-28(35(31)41)29-14-16-44-37(36(29)42)25-10-11-26(33(18-25)54-2)19-43-20-27-12-13-34(50)45-27/h3-5,10-11,14,16,18,23-24,27,43H,6-9,12-13,15,17,19-22H2,1-2H3,(H,45,50)(H,47,51)(H,52,53)
• InChIKey: IKHARAYEJGHCNO-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 150.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.75
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]-4-pyridinyl]phenyl]carbamoyl]-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[2-[[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]-4-pyridinyl]phenyl]carbamoyl]-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid (CID 170735035) is 4-[[2-[[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]-4-pyridinyl]phenyl]carbamoyl]-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[2-[[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]-4-pyridinyl]phenyl]carbamoyl]-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[2-[[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]-4-pyridinyl]phenyl]carbamoyl]-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid is COc1cc(-c2nccc(-c3cccc(NC(=O)c4nc5c(n4C)CN(CC4CCC(C(=O)O)CC4)CC5)c3Cl)c2Cl)ccc1CNCC1CCC(=O)N1.

What is the InChIKey of 4-[[2-[[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]-4-pyridinyl]phenyl]carbamoyl]-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid?

The InChIKey is IKHARAYEJGHCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45Cl2N7O5/c1-48-32-22-49(21-23-6-8-24(9-7-23)40(52)53)17-15-30(32)46-38(48)39(51)47-31-5-3-4-28(35(31)41)29-14-16-44-37(36(29)42)25-10-11-26(33(18-25)54-2)19-43-20-27-12-13-34(50)45-27/h3-5,10-11,14,16,18,23-24,27,43H,6-9,12-13,15,17,19-22H2,1-2H3,(H,45,50)(H,47,51)(H,52,53).

What are the key properties of 4-[[2-[[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]-4-pyridinyl]phenyl]carbamoyl]-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid?

4-[[2-[[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]-4-pyridinyl]phenyl]carbamoyl]-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 774.75 g/mol, XLogP of 6.33, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]-4-pyridinyl]phenyl]carbamoyl]-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 170735035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).