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

C38H38N6O4 — CID 19603229

IUPAC5-[(E)-3-[[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide
SMILESCc1cc(C)c2cccc(OCc3c(C)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)NCc5ccccn5)nc4)c3C)c2n1
InChIInChI=1S/C38H38N6O4/c1-24-12-16-33(27(4)31(24)23-48-34-11-8-10-30-25(2)19-26(3)43-37(30)34)44(5)36(46)22-41-35(45)17-14-28-13-15-32(40-20-28)38(47)42-21-29-9-6-7-18-39-29/h6-20H,21-23H2,1-5H3,(H,41,45)(H,42,47)/b17-14+
InChIKeyZKYWBLYQGXBYCF-SAPNQHFASA-N
MW642.76 g/mol
LogP5.56
Rot. Bonds11

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-2-ylmethyl)pyridine-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-2-ylmethyl)pyridine-2-carboxamide (PubChem CID 19603229) has the molecular formula C38H38N6O4 and a molecular weight of 642.76 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-2-ylmethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[(E)-3-[[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide
PubChem CID19603229
Molecular FormulaC38H38N6O4
Molecular Weight642.76 g/mol
Exact Mass642.30
IUPAC Name5-[(E)-3-[[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide
SMILESCc1cc(C)c2cccc(OCc3c(C)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)NCc5ccccn5)nc4)c3C)c2n1
InChIInChI=1S/C38H38N6O4/c1-24-12-16-33(27(4)31(24)23-48-34-11-8-10-30-25(2)19-26(3)43-37(30)34)44(5)36(46)22-41-35(45)17-14-28-13-15-32(40-20-28)38(47)42-21-29-9-6-7-18-39-29/h6-20H,21-23H2,1-5H3,(H,41,45)(H,42,47)/b17-14+
InChIKeyZKYWBLYQGXBYCF-SAPNQHFASA-N
XLogP5.56
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 ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-2-ylmethyl)pyridine-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-2-ylmethyl)pyridine-2-carboxamide (CID 19603229) 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-2-ylmethyl)pyridine-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-2-ylmethyl)pyridine-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-2-ylmethyl)pyridine-2-carboxamide is Cc1cc(C)c2cccc(OCc3c(C)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)NCc5ccccn5)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-2-ylmethyl)pyridine-2-carboxamide?
The InChIKey is ZKYWBLYQGXBYCF-SAPNQHFASA-N. The full InChI is InChI=1S/C38H38N6O4/c1-24-12-16-33(27(4)31(24)23-48-34-11-8-10-30-25(2)19-26(3)43-37(30)34)44(5)36(46)22-41-35(45)17-14-28-13-15-32(40-20-28)38(47)42-21-29-9-6-7-18-39-29/h6-20H,21-23H2,1-5H3,(H,41,45)(H,42,47)/b17-14+.
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-2-ylmethyl)pyridine-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-2-ylmethyl)pyridine-2-carboxamide has a molecular weight of 642.76 g/mol, XLogP of 5.56, 11 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-2-ylmethyl)pyridine-2-carboxamide is sourced from PubChem (CID 19603229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).