5-[(E)-3-[[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylpyridine-2-carboxamide

C37H36N6O4 — CID 19603446

About 5-[(E)-3-[[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylpyridine-2-carboxamide

5-[(E)-3-[[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylpyridine-2-carboxamide (PubChem CID 19603446) has the molecular formula C37H36N6O4 and a molecular weight of 628.73 g/mol. Its IUPAC name is 5-[(E)-3-[[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(E)-3-[[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylpyridine-2-carboxamide
• PubChem CID: 19603446
• Molecular Formula: C37H36N6O4
• Molecular Weight: 628.73 g/mol
• Exact Mass: 628.28
• IUPAC Name: 5-[(E)-3-[[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylpyridine-2-carboxamide
• SMILES: Cc1cc(C)c2cccc(OCc3c(C)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)Nc5ccncc5)nc4)c3C)c2n1
• InChI: InChI=1S/C37H36N6O4/c1-23-9-13-32(26(4)30(23)22-47-33-8-6-7-29-24(2)19-25(3)41-36(29)33)43(5)35(45)21-40-34(44)14-11-27-10-12-31(39-20-27)37(46)42-28-15-17-38-18-16-28/h6-20H,21-22H2,1-5H3,(H,40,44)(H,38,42,46)/b14-11+
• InChIKey: ALDAZZOVMODRAX-SDNWHVSQSA-N
• XLogP: 5.88
• TPSA: 126.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.73
LogP ≤ 5	5.88
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 5-[(E)-3-[[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylpyridine-2-carboxamide?

The IUPAC name of 5-[(E)-3-[[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylpyridine-2-carboxamide (CID 19603446) is 5-[(E)-3-[[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylpyridine-2-carboxamide.

What is the SMILES notation for 5-[(E)-3-[[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylpyridine-2-carboxamide?

The canonical SMILES for 5-[(E)-3-[[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylpyridine-2-carboxamide is Cc1cc(C)c2cccc(OCc3c(C)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)Nc5ccncc5)nc4)c3C)c2n1.

What is the InChIKey of 5-[(E)-3-[[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylpyridine-2-carboxamide?

The InChIKey is ALDAZZOVMODRAX-SDNWHVSQSA-N. The full InChI is InChI=1S/C37H36N6O4/c1-23-9-13-32(26(4)30(23)22-47-33-8-6-7-29-24(2)19-25(3)41-36(29)33)43(5)35(45)21-40-34(44)14-11-27-10-12-31(39-20-27)37(46)42-28-15-17-38-18-16-28/h6-20H,21-22H2,1-5H3,(H,40,44)(H,38,42,46)/b14-11+.

What are the key properties of 5-[(E)-3-[[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylpyridine-2-carboxamide?

5-[(E)-3-[[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylpyridine-2-carboxamide has a molecular weight of 628.73 g/mol, XLogP of 5.88, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(E)-3-[[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylpyridine-2-carboxamide is sourced from PubChem (CID 19603446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).