2-(4-methoxyphenyl)-1-oxo-N-phenyl-N-prop-2-enylisoquinoline-4-carboxamide

C26H22N2O3 — CID 22549580

IUPAC2-(4-methoxyphenyl)-1-oxo-N-phenyl-N-prop-2-enylisoquinoline-4-carboxamide
SMILESC=CCN(C(=O)c1cn(-c2ccc(OC)cc2)c(=O)c2ccccc12)c1ccccc1
InChIInChI=1S/C26H22N2O3/c1-3-17-27(19-9-5-4-6-10-19)26(30)24-18-28(20-13-15-21(31-2)16-14-20)25(29)23-12-8-7-11-22(23)24/h3-16,18H,1,17H2,2H3
InChIKeySHWNKHOSJOYXTL-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.83
Rot. Bonds6

About 2-(4-methoxyphenyl)-1-oxo-N-phenyl-N-prop-2-enylisoquinoline-4-carboxamide

2-(4-methoxyphenyl)-1-oxo-N-phenyl-N-prop-2-enylisoquinoline-4-carboxamide (PubChem CID 22549580) has the molecular formula C26H22N2O3 and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1-oxo-N-phenyl-N-prop-2-enylisoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1-oxo-N-phenyl-N-prop-2-enylisoquinoline-4-carboxamide
PubChem CID22549580
Molecular FormulaC26H22N2O3
Molecular Weight410.47 g/mol
Exact Mass410.16
IUPAC Name2-(4-methoxyphenyl)-1-oxo-N-phenyl-N-prop-2-enylisoquinoline-4-carboxamide
SMILESC=CCN(C(=O)c1cn(-c2ccc(OC)cc2)c(=O)c2ccccc12)c1ccccc1
InChIInChI=1S/C26H22N2O3/c1-3-17-27(19-9-5-4-6-10-19)26(30)24-18-28(20-13-15-21(31-2)16-14-20)25(29)23-12-8-7-11-22(23)24/h3-16,18H,1,17H2,2H3
InChIKeySHWNKHOSJOYXTL-UHFFFAOYSA-N
XLogP4.83
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-2-(4-methoxyphenyl)-N-(2-methylphenyl)-1-oxoisoquinoline-4-carboxamide
CID 22549573
N-(2-ethoxyphenyl)-2-(4-methoxyphenyl)-N-methyl-1-oxoisoquinoline-4-carboxamide
CID 22549553
N-butan-2-yl-2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide
CID 4653931
2-ethoxyethyl 2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate
CID 53092714
4-(4-ethylpiperazine-1-carbonyl)-2-(4-methoxyphenyl)isoquinolin-1-one
CID 22549537
2-(4-methoxyphenyl)-4-(morpholine-4-carbonyl)isoquinolin-1-one
CID 14891733
3-(4-methoxyphenyl)-N-phenyl-N-prop-2-enylpropanamide
CID 52564357
pyridin-2-ylmethyl 2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate
CID 46391480
2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxylic acid
CID 3242980
N-(2-ethoxyphenyl)-N-ethyl-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide
CID 22549861
N-(6-acetamido-3-pyridinyl)-2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide
CID 22549670
pyridin-3-ylmethyl 2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate
CID 46391481

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1-oxo-N-phenyl-N-prop-2-enylisoquinoline-4-carboxamide?
The IUPAC name of 2-(4-methoxyphenyl)-1-oxo-N-phenyl-N-prop-2-enylisoquinoline-4-carboxamide (CID 22549580) is 2-(4-methoxyphenyl)-1-oxo-N-phenyl-N-prop-2-enylisoquinoline-4-carboxamide.
What is the SMILES notation for 2-(4-methoxyphenyl)-1-oxo-N-phenyl-N-prop-2-enylisoquinoline-4-carboxamide?
The canonical SMILES for 2-(4-methoxyphenyl)-1-oxo-N-phenyl-N-prop-2-enylisoquinoline-4-carboxamide is C=CCN(C(=O)c1cn(-c2ccc(OC)cc2)c(=O)c2ccccc12)c1ccccc1.
What is the InChIKey of 2-(4-methoxyphenyl)-1-oxo-N-phenyl-N-prop-2-enylisoquinoline-4-carboxamide?
The InChIKey is SHWNKHOSJOYXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O3/c1-3-17-27(19-9-5-4-6-10-19)26(30)24-18-28(20-13-15-21(31-2)16-14-20)25(29)23-12-8-7-11-22(23)24/h3-16,18H,1,17H2,2H3.
What are the key properties of 2-(4-methoxyphenyl)-1-oxo-N-phenyl-N-prop-2-enylisoquinoline-4-carboxamide?
2-(4-methoxyphenyl)-1-oxo-N-phenyl-N-prop-2-enylisoquinoline-4-carboxamide has a molecular weight of 410.47 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-1-oxo-N-phenyl-N-prop-2-enylisoquinoline-4-carboxamide is sourced from PubChem (CID 22549580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).