(E)-N-[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]-3-[6-[(2-pyridin-4-ylacetyl)amino]-3-pyridinyl]prop-2-enamide

C38H38N6O4 — CID 67564863

IUPAC(E)-N-[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]-3-[6-[(2-pyridin-4-ylacetyl)amino]-3-pyridinyl]prop-2-enamide
SMILESCc1cc(C)c2cccc(OCc3c(C)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(NC(=O)Cc5ccncc5)nc4)c3C)c2n1
InChIInChI=1S/C38H38N6O4/c1-24-9-12-32(27(4)31(24)23-48-33-8-6-7-30-25(2)19-26(3)42-38(30)33)44(5)37(47)22-41-35(45)14-11-29-10-13-34(40-21-29)43-36(46)20-28-15-17-39-18-16-28/h6-19,21H,20,22-23H2,1-5H3,(H,41,45)(H,40,43,46)/b14-11+
InChIKeyJZQNCVPTUIGVBS-SDNWHVSQSA-N
MW642.76 g/mol
LogP5.81
Rot. Bonds11

About (E)-N-[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]-3-[6-[(2-pyridin-4-ylacetyl)amino]-3-pyridinyl]prop-2-enamide

(E)-N-[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]-3-[6-[(2-pyridin-4-ylacetyl)amino]-3-pyridinyl]prop-2-enamide (PubChem CID 67564863) has the molecular formula C38H38N6O4 and a molecular weight of 642.76 g/mol. Its IUPAC name is (E)-N-[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]-3-[6-[(2-pyridin-4-ylacetyl)amino]-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]-3-[6-[(2-pyridin-4-ylacetyl)amino]-3-pyridinyl]prop-2-enamide
PubChem CID67564863
Molecular FormulaC38H38N6O4
Molecular Weight642.76 g/mol
Exact Mass642.30
IUPAC Name(E)-N-[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]-3-[6-[(2-pyridin-4-ylacetyl)amino]-3-pyridinyl]prop-2-enamide
SMILESCc1cc(C)c2cccc(OCc3c(C)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(NC(=O)Cc5ccncc5)nc4)c3C)c2n1
InChIInChI=1S/C38H38N6O4/c1-24-9-12-32(27(4)31(24)23-48-33-8-6-7-30-25(2)19-26(3)42-38(30)33)44(5)37(47)22-41-35(45)14-11-29-10-13-34(40-21-29)43-36(46)20-28-15-17-39-18-16-28/h6-19,21H,20,22-23H2,1-5H3,(H,41,45)(H,40,43,46)/b14-11+
InChIKeyJZQNCVPTUIGVBS-SDNWHVSQSA-N
XLogP5.81
TPSA126.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.76
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-N-[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]-3-[6-[(2-pyridin-4-ylacetyl)amino]-3-pyridinyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]-3-[6-[(2-pyridin-4-ylacetyl)amino]-3-pyridinyl]prop-2-enamide?
The IUPAC name of (E)-N-[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]-3-[6-[(2-pyridin-4-ylacetyl)amino]-3-pyridinyl]prop-2-enamide (CID 67564863) is (E)-N-[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]-3-[6-[(2-pyridin-4-ylacetyl)amino]-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]-3-[6-[(2-pyridin-4-ylacetyl)amino]-3-pyridinyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]-3-[6-[(2-pyridin-4-ylacetyl)amino]-3-pyridinyl]prop-2-enamide is Cc1cc(C)c2cccc(OCc3c(C)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(NC(=O)Cc5ccncc5)nc4)c3C)c2n1.
What is the InChIKey of (E)-N-[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]-3-[6-[(2-pyridin-4-ylacetyl)amino]-3-pyridinyl]prop-2-enamide?
The InChIKey is JZQNCVPTUIGVBS-SDNWHVSQSA-N. The full InChI is InChI=1S/C38H38N6O4/c1-24-9-12-32(27(4)31(24)23-48-33-8-6-7-30-25(2)19-26(3)42-38(30)33)44(5)37(47)22-41-35(45)14-11-29-10-13-34(40-21-29)43-36(46)20-28-15-17-39-18-16-28/h6-19,21H,20,22-23H2,1-5H3,(H,41,45)(H,40,43,46)/b14-11+.
What are the key properties of (E)-N-[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]-3-[6-[(2-pyridin-4-ylacetyl)amino]-3-pyridinyl]prop-2-enamide?
(E)-N-[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]-3-[6-[(2-pyridin-4-ylacetyl)amino]-3-pyridinyl]prop-2-enamide has a molecular weight of 642.76 g/mol, XLogP of 5.81, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]-3-[6-[(2-pyridin-4-ylacetyl)amino]-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 67564863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).