methyl 4-[2-[2-[[2-chloro-3-[2-chloro-3-[2-(1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)-2-oxoethyl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylate

C40H45Cl2N7O4 — CID 159469152

About methyl 4-[2-[2-[[2-chloro-3-[2-chloro-3-[2-(1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)-2-oxoethyl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylate

methyl 4-[2-[2-[[2-chloro-3-[2-chloro-3-[2-(1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)-2-oxoethyl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 159469152) has the molecular formula C40H45Cl2N7O4 and a molecular weight of 758.75 g/mol. Its IUPAC name is methyl 4-[2-[2-[[2-chloro-3-[2-chloro-3-[2-(1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)-2-oxoethyl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[2-[2-[[2-chloro-3-[2-chloro-3-[2-(1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)-2-oxoethyl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylate
• PubChem CID: 159469152
• Molecular Formula: C40H45Cl2N7O4
• Molecular Weight: 758.75 g/mol
• Exact Mass: 757.29
• IUPAC Name: methyl 4-[2-[2-[[2-chloro-3-[2-chloro-3-[2-(1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)-2-oxoethyl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylate
• SMILES: COC(=O)C12CCC(CCN3CCc4c(nc(C(=O)Nc5cccc(-c6cccc(CC(=O)c7nc8c(n7C)CCNC8)c6Cl)c5Cl)n4C)C3)(CC1)C2
• InChI: InChI=1S/C40H45Cl2N7O4/c1-47-30-10-17-43-21-28(30)44-35(47)32(50)20-24-6-4-7-25(33(24)41)26-8-5-9-27(34(26)42)46-37(51)36-45-29-22-49(18-11-31(29)48(36)2)19-16-39-12-14-40(23-39,15-13-39)38(52)53-3/h4-9,43H,10-23H2,1-3H3,(H,46,51)
• InChIKey: LVOQFIHHIVSULI-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 123.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.75
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-[[2-chloro-3-[2-chloro-3-[2-(1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)-2-oxoethyl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylate?

The IUPAC name of methyl 4-[2-[2-[[2-chloro-3-[2-chloro-3-[2-(1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)-2-oxoethyl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylate (CID 159469152) is methyl 4-[2-[2-[[2-chloro-3-[2-chloro-3-[2-(1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)-2-oxoethyl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylate.

What is the SMILES notation for methyl 4-[2-[2-[[2-chloro-3-[2-chloro-3-[2-(1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)-2-oxoethyl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylate?

The canonical SMILES for methyl 4-[2-[2-[[2-chloro-3-[2-chloro-3-[2-(1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)-2-oxoethyl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylate is COC(=O)C12CCC(CCN3CCc4c(nc(C(=O)Nc5cccc(-c6cccc(CC(=O)c7nc8c(n7C)CCNC8)c6Cl)c5Cl)n4C)C3)(CC1)C2.

What is the InChIKey of methyl 4-[2-[2-[[2-chloro-3-[2-chloro-3-[2-(1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)-2-oxoethyl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylate?

The InChIKey is LVOQFIHHIVSULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45Cl2N7O4/c1-47-30-10-17-43-21-28(30)44-35(47)32(50)20-24-6-4-7-25(33(24)41)26-8-5-9-27(34(26)42)46-37(51)36-45-29-22-49(18-11-31(29)48(36)2)19-16-39-12-14-40(23-39,15-13-39)38(52)53-3/h4-9,43H,10-23H2,1-3H3,(H,46,51).

What are the key properties of methyl 4-[2-[2-[[2-chloro-3-[2-chloro-3-[2-(1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)-2-oxoethyl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylate?

methyl 4-[2-[2-[[2-chloro-3-[2-chloro-3-[2-(1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)-2-oxoethyl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 758.75 g/mol, XLogP of 6.32, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[2-[[2-chloro-3-[2-chloro-3-[2-(1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)-2-oxoethyl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 159469152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).