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

C36H29Cl2N5O5 — CID 54021492

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

N-[4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]benzoyl]pyridine-3-carboxamide (PubChem CID 54021492) has the molecular formula C36H29Cl2N5O5 and a molecular weight of 682.56 g/mol. Its IUPAC name is N-[4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]benzoyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]benzoyl]pyridine-3-carboxamide
• PubChem CID: 54021492
• Molecular Formula: C36H29Cl2N5O5
• Molecular Weight: 682.56 g/mol
• Exact Mass: 681.15
• IUPAC Name: N-[4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]benzoyl]pyridine-3-carboxamide
• SMILES: Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)C=Cc4ccc(C(=O)NC(=O)c5cccnc5)cc4)c3Cl)c2n1
• InChI: InChI=1S/C36H29Cl2N5O5/c1-22-8-12-24-5-3-7-30(34(24)41-22)48-21-27-28(37)15-16-29(33(27)38)43(2)32(45)20-40-31(44)17-11-23-9-13-25(14-10-23)35(46)42-36(47)26-6-4-18-39-19-26/h3-19H,20-21H2,1-2H3,(H,40,44)(H,42,46,47)
• InChIKey: KZFRSICKIDKXGB-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 130.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.56
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]benzoyl]pyridine-3-carboxamide (CID 54021492) is N-[4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]benzoyl]pyridine-3-carboxamide.

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

The canonical SMILES for N-[4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]benzoyl]pyridine-3-carboxamide is Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)C=Cc4ccc(C(=O)NC(=O)c5cccnc5)cc4)c3Cl)c2n1.

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

The InChIKey is KZFRSICKIDKXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29Cl2N5O5/c1-22-8-12-24-5-3-7-30(34(24)41-22)48-21-27-28(37)15-16-29(33(27)38)43(2)32(45)20-40-31(44)17-11-23-9-13-25(14-10-23)35(46)42-36(47)26-6-4-18-39-19-26/h3-19H,20-21H2,1-2H3,(H,40,44)(H,42,46,47).

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

N-[4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]benzoyl]pyridine-3-carboxamide has a molecular weight of 682.56 g/mol, XLogP of 6.19, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]benzoyl]pyridine-3-carboxamide is sourced from PubChem (CID 54021492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).