4-[(E)-3-[[1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-(pyridin-2-ylmethyl)benzamide

C41H33Cl2N7O3 — CID 11227974

About 4-[(E)-3-[[1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-(pyridin-2-ylmethyl)benzamide

4-[(E)-3-[[1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 11227974) has the molecular formula C41H33Cl2N7O3 and a molecular weight of 742.67 g/mol. Its IUPAC name is 4-[(E)-3-[[1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[(E)-3-[[1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 11227974
• Molecular Formula: C41H33Cl2N7O3
• Molecular Weight: 742.67 g/mol
• Exact Mass: 741.20
• IUPAC Name: 4-[(E)-3-[[1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-(pyridin-2-ylmethyl)benzamide
• SMILES: Cc1cc(-n2ccnc2)c2cccc(OCc3c(Cl)ccc(-n4cccc4CNC(=O)/C=C/c4ccc(C(=O)NCc5ccccn5)cc4)c3Cl)c2n1
• InChI: InChI=1S/C41H33Cl2N7O3/c1-27-22-36(49-21-19-44-26-49)32-8-4-9-37(40(32)48-27)53-25-33-34(42)15-16-35(39(33)43)50-20-5-7-31(50)24-46-38(51)17-12-28-10-13-29(14-11-28)41(52)47-23-30-6-2-3-18-45-30/h2-22,26H,23-25H2,1H3,(H,46,51)(H,47,52)/b17-12+
• InChIKey: VLDZXXVZHYSCHY-SFQUDFHCSA-N
• XLogP: 8.06
• TPSA: 115.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.67
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[[1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-(pyridin-2-ylmethyl)benzamide?

The IUPAC name of 4-[(E)-3-[[1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-(pyridin-2-ylmethyl)benzamide (CID 11227974) is 4-[(E)-3-[[1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-(pyridin-2-ylmethyl)benzamide.

What is the SMILES notation for 4-[(E)-3-[[1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-(pyridin-2-ylmethyl)benzamide?

The canonical SMILES for 4-[(E)-3-[[1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-(pyridin-2-ylmethyl)benzamide is Cc1cc(-n2ccnc2)c2cccc(OCc3c(Cl)ccc(-n4cccc4CNC(=O)/C=C/c4ccc(C(=O)NCc5ccccn5)cc4)c3Cl)c2n1.

What is the InChIKey of 4-[(E)-3-[[1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-(pyridin-2-ylmethyl)benzamide?

The InChIKey is VLDZXXVZHYSCHY-SFQUDFHCSA-N. The full InChI is InChI=1S/C41H33Cl2N7O3/c1-27-22-36(49-21-19-44-26-49)32-8-4-9-37(40(32)48-27)53-25-33-34(42)15-16-35(39(33)43)50-20-5-7-31(50)24-46-38(51)17-12-28-10-13-29(14-11-28)41(52)47-23-30-6-2-3-18-45-30/h2-22,26H,23-25H2,1H3,(H,46,51)(H,47,52)/b17-12+.

What are the key properties of 4-[(E)-3-[[1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-(pyridin-2-ylmethyl)benzamide?

4-[(E)-3-[[1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 742.67 g/mol, XLogP of 8.06, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-3-[[1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 11227974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).