methyl 4-[2-[2-[[2-chloro-3-[2-chloro-3-[(Z)-2-fluoro-2-(5-formyl-4-methoxy-2-pyridinyl)ethenyl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylate

C40H40Cl2FN5O5 — CID 163673520

About methyl 4-[2-[2-[[2-chloro-3-[2-chloro-3-[(Z)-2-fluoro-2-(5-formyl-4-methoxy-2-pyridinyl)ethenyl]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-[(Z)-2-fluoro-2-(5-formyl-4-methoxy-2-pyridinyl)ethenyl]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 163673520) has the molecular formula C40H40Cl2FN5O5 and a molecular weight of 760.69 g/mol. Its IUPAC name is methyl 4-[2-[2-[[2-chloro-3-[2-chloro-3-[(Z)-2-fluoro-2-(5-formyl-4-methoxy-2-pyridinyl)ethenyl]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-[(Z)-2-fluoro-2-(5-formyl-4-methoxy-2-pyridinyl)ethenyl]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: 163673520
• Molecular Formula: C40H40Cl2FN5O5
• Molecular Weight: 760.69 g/mol
• Exact Mass: 759.24
• IUPAC Name: methyl 4-[2-[2-[[2-chloro-3-[2-chloro-3-[(Z)-2-fluoro-2-(5-formyl-4-methoxy-2-pyridinyl)ethenyl]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(/C=C(\F)c7cc(OC)c(C=O)cn7)c6Cl)c5Cl)n4C)C3)(CC1)C2
• InChI: InChI=1S/C40H40Cl2FN5O5/c1-47-32-10-16-48(17-15-39-11-13-40(23-39,14-12-39)38(51)53-3)21-31(32)45-36(47)37(50)46-29-9-5-8-27(35(29)42)26-7-4-6-24(34(26)41)18-28(43)30-19-33(52-2)25(22-49)20-44-30/h4-9,18-20,22H,10-17,21,23H2,1-3H3,(H,46,50)/b28-18-
• InChIKey: JEQHEICSZYLFHR-VEILYXNESA-N
• XLogP: 8.20
• TPSA: 115.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.69
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-[[2-chloro-3-[2-chloro-3-[(Z)-2-fluoro-2-(5-formyl-4-methoxy-2-pyridinyl)ethenyl]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-[(Z)-2-fluoro-2-(5-formyl-4-methoxy-2-pyridinyl)ethenyl]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 163673520) is methyl 4-[2-[2-[[2-chloro-3-[2-chloro-3-[(Z)-2-fluoro-2-(5-formyl-4-methoxy-2-pyridinyl)ethenyl]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-[(Z)-2-fluoro-2-(5-formyl-4-methoxy-2-pyridinyl)ethenyl]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-[(Z)-2-fluoro-2-(5-formyl-4-methoxy-2-pyridinyl)ethenyl]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(/C=C(\F)c7cc(OC)c(C=O)cn7)c6Cl)c5Cl)n4C)C3)(CC1)C2.

What is the InChIKey of methyl 4-[2-[2-[[2-chloro-3-[2-chloro-3-[(Z)-2-fluoro-2-(5-formyl-4-methoxy-2-pyridinyl)ethenyl]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 JEQHEICSZYLFHR-VEILYXNESA-N. The full InChI is InChI=1S/C40H40Cl2FN5O5/c1-47-32-10-16-48(17-15-39-11-13-40(23-39,14-12-39)38(51)53-3)21-31(32)45-36(47)37(50)46-29-9-5-8-27(35(29)42)26-7-4-6-24(34(26)41)18-28(43)30-19-33(52-2)25(22-49)20-44-30/h4-9,18-20,22H,10-17,21,23H2,1-3H3,(H,46,50)/b28-18-.

What are the key properties of methyl 4-[2-[2-[[2-chloro-3-[2-chloro-3-[(Z)-2-fluoro-2-(5-formyl-4-methoxy-2-pyridinyl)ethenyl]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-[(Z)-2-fluoro-2-(5-formyl-4-methoxy-2-pyridinyl)ethenyl]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 760.69 g/mol, XLogP of 8.20, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[2-[[2-chloro-3-[2-chloro-3-[(Z)-2-fluoro-2-(5-formyl-4-methoxy-2-pyridinyl)ethenyl]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 163673520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).