4-[2-[2-[[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid

C41H46Cl2N8O5 — CID 170734982

About 4-[2-[2-[[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid

4-[2-[2-[[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid (PubChem CID 170734982) has the molecular formula C41H46Cl2N8O5 and a molecular weight of 801.78 g/mol. Its IUPAC name is 4-[2-[2-[[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[2-[[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid
• PubChem CID: 170734982
• Molecular Formula: C41H46Cl2N8O5
• Molecular Weight: 801.78 g/mol
• Exact Mass: 800.30
• IUPAC Name: 4-[2-[2-[[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid
• SMILES: COc1nc(-c2ccnc(-c3cccc(NC(=O)c4nc5c(n4C)CCN(CCC46CCC(C(=O)O)(CC4)C6)C5)c3Cl)c2Cl)ccc1CNC[C@H]1CCC(=O)N1
• InChI: InChI=1S/C41H46Cl2N8O5/c1-50-31-11-18-51(19-16-40-12-14-41(23-40,15-13-40)39(54)55)22-30(31)47-36(50)37(53)48-29-5-3-4-27(33(29)42)35-34(43)26(10-17-45-35)28-8-6-24(38(49-28)56-2)20-44-21-25-7-9-32(52)46-25/h3-6,8,10,17,25,44H,7,9,11-16,18-23H2,1-2H3,(H,46,52)(H,48,53)(H,54,55)/t25-,40?,41?/m1/s1
• InChIKey: MHPQIOKGSATOTD-YMEXEDKZSA-N
• XLogP: 6.26
• TPSA: 163.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.78
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid?

The IUPAC name of 4-[2-[2-[[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid (CID 170734982) is 4-[2-[2-[[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid.

What is the SMILES notation for 4-[2-[2-[[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid?

The canonical SMILES for 4-[2-[2-[[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid is COc1nc(-c2ccnc(-c3cccc(NC(=O)c4nc5c(n4C)CCN(CCC46CCC(C(=O)O)(CC4)C6)C5)c3Cl)c2Cl)ccc1CNC[C@H]1CCC(=O)N1.

What is the InChIKey of 4-[2-[2-[[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid?

The InChIKey is MHPQIOKGSATOTD-YMEXEDKZSA-N. The full InChI is InChI=1S/C41H46Cl2N8O5/c1-50-31-11-18-51(19-16-40-12-14-41(23-40,15-13-40)39(54)55)22-30(31)47-36(50)37(53)48-29-5-3-4-27(33(29)42)35-34(43)26(10-17-45-35)28-8-6-24(38(49-28)56-2)20-44-21-25-7-9-32(52)46-25/h3-6,8,10,17,25,44H,7,9,11-16,18-23H2,1-2H3,(H,46,52)(H,48,53)(H,54,55)/t25-,40?,41?/m1/s1.

What are the key properties of 4-[2-[2-[[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid?

4-[2-[2-[[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid has a molecular weight of 801.78 g/mol, XLogP of 6.26, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid is sourced from PubChem (CID 170734982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).