N-[4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]phenyl]pyridine-4-carboxamide

C41H34Cl2N6O5 — CID 11479739

About N-[4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]phenyl]pyridine-4-carboxamide

N-[4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]phenyl]pyridine-4-carboxamide (PubChem CID 11479739) has the molecular formula C41H34Cl2N6O5 and a molecular weight of 761.67 g/mol. Its IUPAC name is N-[4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]phenyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]phenyl]pyridine-4-carboxamide
• PubChem CID: 11479739
• Molecular Formula: C41H34Cl2N6O5
• Molecular Weight: 761.67 g/mol
• Exact Mass: 760.20
• IUPAC Name: N-[4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]phenyl]pyridine-4-carboxamide
• SMILES: Cc1cc(OCc2ccccn2)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(NC(=O)c5ccncc5)cc4)c3Cl)c2n1
• InChI: InChI=1S/C41H34Cl2N6O5/c1-26-22-36(53-24-30-6-3-4-19-45-30)31-7-5-8-35(40(31)47-26)54-25-32-33(42)14-15-34(39(32)43)49(2)38(51)23-46-37(50)16-11-27-9-12-29(13-10-27)48-41(52)28-17-20-44-21-18-28/h3-22H,23-25H2,1-2H3,(H,46,50)(H,48,52)/b16-11+
• InChIKey: PLBNJHDGSFKURX-LFIBNONCSA-N
• XLogP: 7.84
• TPSA: 135.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.67
LogP ≤ 5	7.84
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 N-[4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]phenyl]pyridine-4-carboxamide?

The IUPAC name of N-[4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]phenyl]pyridine-4-carboxamide (CID 11479739) is N-[4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]phenyl]pyridine-4-carboxamide.

What is the SMILES notation for N-[4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]phenyl]pyridine-4-carboxamide?

The canonical SMILES for N-[4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]phenyl]pyridine-4-carboxamide is Cc1cc(OCc2ccccn2)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(NC(=O)c5ccncc5)cc4)c3Cl)c2n1.

What is the InChIKey of N-[4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]phenyl]pyridine-4-carboxamide?

The InChIKey is PLBNJHDGSFKURX-LFIBNONCSA-N. The full InChI is InChI=1S/C41H34Cl2N6O5/c1-26-22-36(53-24-30-6-3-4-19-45-30)31-7-5-8-35(40(31)47-26)54-25-32-33(42)14-15-34(39(32)43)49(2)38(51)23-46-37(50)16-11-27-9-12-29(13-10-27)48-41(52)28-17-20-44-21-18-28/h3-22H,23-25H2,1-2H3,(H,46,50)(H,48,52)/b16-11+.

What are the key properties of N-[4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]phenyl]pyridine-4-carboxamide?

N-[4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]phenyl]pyridine-4-carboxamide has a molecular weight of 761.67 g/mol, XLogP of 7.84, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 11479739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).