N-[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]-3-[4-(pyridin-4-ylmethylamino)phenyl]prop-2-enamide

C38H39N5O3 — CID 67700118

About N-[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]-3-[4-(pyridin-4-ylmethylamino)phenyl]prop-2-enamide

N-[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]-3-[4-(pyridin-4-ylmethylamino)phenyl]prop-2-enamide (PubChem CID 67700118) has the molecular formula C38H39N5O3 and a molecular weight of 613.76 g/mol. Its IUPAC name is N-[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]-3-[4-(pyridin-4-ylmethylamino)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]-3-[4-(pyridin-4-ylmethylamino)phenyl]prop-2-enamide
• PubChem CID: 67700118
• Molecular Formula: C38H39N5O3
• Molecular Weight: 613.76 g/mol
• Exact Mass: 613.31
• IUPAC Name: N-[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]-3-[4-(pyridin-4-ylmethylamino)phenyl]prop-2-enamide
• SMILES: Cc1cc(C)c2cccc(OCc3c(C)ccc(N(C)C(=O)CNC(=O)C=Cc4ccc(NCc5ccncc5)cc4)c3C)c2n1
• InChI: InChI=1S/C38H39N5O3/c1-25-9-15-34(28(4)33(25)24-46-35-8-6-7-32-26(2)21-27(3)42-38(32)35)43(5)37(45)23-41-36(44)16-12-29-10-13-31(14-11-29)40-22-30-17-19-39-20-18-30/h6-21,40H,22-24H2,1-5H3,(H,41,44)
• InChIKey: FMOQBWJFOIJCGY-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.76
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]-3-[4-(pyridin-4-ylmethylamino)phenyl]prop-2-enamide?

The IUPAC name of N-[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]-3-[4-(pyridin-4-ylmethylamino)phenyl]prop-2-enamide (CID 67700118) is N-[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]-3-[4-(pyridin-4-ylmethylamino)phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]-3-[4-(pyridin-4-ylmethylamino)phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]-3-[4-(pyridin-4-ylmethylamino)phenyl]prop-2-enamide is Cc1cc(C)c2cccc(OCc3c(C)ccc(N(C)C(=O)CNC(=O)C=Cc4ccc(NCc5ccncc5)cc4)c3C)c2n1.

What is the InChIKey of N-[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]-3-[4-(pyridin-4-ylmethylamino)phenyl]prop-2-enamide?

The InChIKey is FMOQBWJFOIJCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N5O3/c1-25-9-15-34(28(4)33(25)24-46-35-8-6-7-32-26(2)21-27(3)42-38(32)35)43(5)37(45)23-41-36(44)16-12-29-10-13-31(14-11-29)40-22-30-17-19-39-20-18-30/h6-21,40H,22-24H2,1-5H3,(H,41,44).

What are the key properties of N-[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]-3-[4-(pyridin-4-ylmethylamino)phenyl]prop-2-enamide?

N-[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]-3-[4-(pyridin-4-ylmethylamino)phenyl]prop-2-enamide has a molecular weight of 613.76 g/mol, XLogP of 6.85, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]-3-[4-(pyridin-4-ylmethylamino)phenyl]prop-2-enamide is sourced from PubChem (CID 67700118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).