N-[5-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]pyridine-4-carboxamide

C34H28Cl2N6O4 — CID 10746877

About N-[5-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]pyridine-4-carboxamide

N-[5-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]pyridine-4-carboxamide (PubChem CID 10746877) has the molecular formula C34H28Cl2N6O4 and a molecular weight of 655.54 g/mol. Its IUPAC name is N-[5-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]pyridine-4-carboxamide
• PubChem CID: 10746877
• Molecular Formula: C34H28Cl2N6O4
• Molecular Weight: 655.54 g/mol
• Exact Mass: 654.15
• IUPAC Name: N-[5-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]pyridine-4-carboxamide
• SMILES: Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(NC(=O)c5ccncc5)nc4)c3Cl)c2n1
• InChI: InChI=1S/C34H28Cl2N6O4/c1-21-6-9-23-4-3-5-28(33(23)40-21)46-20-25-26(35)10-11-27(32(25)36)42(2)31(44)19-39-30(43)13-8-22-7-12-29(38-18-22)41-34(45)24-14-16-37-17-15-24/h3-18H,19-20H2,1-2H3,(H,39,43)(H,38,41,45)/b13-8+
• InChIKey: FQCRACXMMOWWKA-MDWZMJQESA-N
• XLogP: 6.26
• TPSA: 126.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.54
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]pyridine-4-carboxamide?

The IUPAC name of N-[5-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]pyridine-4-carboxamide (CID 10746877) is N-[5-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]pyridine-4-carboxamide.

What is the SMILES notation for N-[5-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]pyridine-4-carboxamide?

The canonical SMILES for N-[5-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]pyridine-4-carboxamide is Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(NC(=O)c5ccncc5)nc4)c3Cl)c2n1.

What is the InChIKey of N-[5-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]pyridine-4-carboxamide?

The InChIKey is FQCRACXMMOWWKA-MDWZMJQESA-N. The full InChI is InChI=1S/C34H28Cl2N6O4/c1-21-6-9-23-4-3-5-28(33(23)40-21)46-20-25-26(35)10-11-27(32(25)36)42(2)31(44)19-39-30(43)13-8-22-7-12-29(38-18-22)41-34(45)24-14-16-37-17-15-24/h3-18H,19-20H2,1-2H3,(H,39,43)(H,38,41,45)/b13-8+.

What are the key properties of N-[5-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]pyridine-4-carboxamide?

N-[5-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]pyridine-4-carboxamide has a molecular weight of 655.54 g/mol, XLogP of 6.26, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]pyridine-4-carboxamide is sourced from PubChem (CID 10746877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).