3-[(E)-2-amino-1-phenylethenyl]-2-(2-methoxyethyl)-N-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C29H31N3O4 — CID 143540010

IUPAC3-[(E)-2-amino-1-phenylethenyl]-2-(2-methoxyethyl)-N-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOCCN1C(=O)c2ccccc2C(C(=O)NCc2cccc(OC)c2)C1/C(=C/N)c1ccccc1
InChIInChI=1S/C29H31N3O4/c1-35-16-15-32-27(25(18-30)21-10-4-3-5-11-21)26(23-13-6-7-14-24(23)29(32)34)28(33)31-19-20-9-8-12-22(17-20)36-2/h3-14,17-18,26-27H,15-16,19,30H2,1-2H3,(H,31,33)/b25-18+
InChIKeyFPCIARWFPQKPTK-XIEYBQDHSA-N
MW485.58 g/mol
LogP3.57
Rot. Bonds9

About 3-[(E)-2-amino-1-phenylethenyl]-2-(2-methoxyethyl)-N-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

3-[(E)-2-amino-1-phenylethenyl]-2-(2-methoxyethyl)-N-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 143540010) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is 3-[(E)-2-amino-1-phenylethenyl]-2-(2-methoxyethyl)-N-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name3-[(E)-2-amino-1-phenylethenyl]-2-(2-methoxyethyl)-N-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID143540010
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC Name3-[(E)-2-amino-1-phenylethenyl]-2-(2-methoxyethyl)-N-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOCCN1C(=O)c2ccccc2C(C(=O)NCc2cccc(OC)c2)C1/C(=C/N)c1ccccc1
InChIInChI=1S/C29H31N3O4/c1-35-16-15-32-27(25(18-30)21-10-4-3-5-11-21)26(23-13-6-7-14-24(23)29(32)34)28(33)31-19-20-9-8-12-22(17-20)36-2/h3-14,17-18,26-27H,15-16,19,30H2,1-2H3,(H,31,33)/b25-18+
InChIKeyFPCIARWFPQKPTK-XIEYBQDHSA-N
XLogP3.57
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-methoxyethyl)-1-oxo-3-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 46113318
(1S)-2-(2-methoxyethyl)-N-[(3-methoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096602
2-(2-methoxyethyl)-N-(3-methoxyphenyl)-1-oxo-3-(phenylmethoxymethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 46207680
2-(2-methoxyethyl)-N-(3-methoxyphenyl)-3-(2-methylprop-1-enyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 67366910
2-cyclopentyl-N-[(3-methoxyphenyl)methyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549486
(3R,4R)-2-(2-methoxyethyl)-N-(3-methoxypropyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 93020485
3-[(E)-2-amino-1-cyclohepta-1,3,6-trien-1-ylethenyl]-N-[3-(N-ethyl-3-methylanilino)propyl]-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 143540017
2-(2-methoxyethyl)-3-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 82579663
3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 4575767
2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-N-(thiophen-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 15995298
2-(2-methoxyethyl)-N-[(2-methoxyphenyl)methyl]-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549066
N-[(3-methoxyphenyl)methyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 51153764

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-amino-1-phenylethenyl]-2-(2-methoxyethyl)-N-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 3-[(E)-2-amino-1-phenylethenyl]-2-(2-methoxyethyl)-N-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 143540010) is 3-[(E)-2-amino-1-phenylethenyl]-2-(2-methoxyethyl)-N-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 3-[(E)-2-amino-1-phenylethenyl]-2-(2-methoxyethyl)-N-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 3-[(E)-2-amino-1-phenylethenyl]-2-(2-methoxyethyl)-N-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is COCCN1C(=O)c2ccccc2C(C(=O)NCc2cccc(OC)c2)C1/C(=C/N)c1ccccc1.
What is the InChIKey of 3-[(E)-2-amino-1-phenylethenyl]-2-(2-methoxyethyl)-N-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is FPCIARWFPQKPTK-XIEYBQDHSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-35-16-15-32-27(25(18-30)21-10-4-3-5-11-21)26(23-13-6-7-14-24(23)29(32)34)28(33)31-19-20-9-8-12-22(17-20)36-2/h3-14,17-18,26-27H,15-16,19,30H2,1-2H3,(H,31,33)/b25-18+.
What are the key properties of 3-[(E)-2-amino-1-phenylethenyl]-2-(2-methoxyethyl)-N-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
3-[(E)-2-amino-1-phenylethenyl]-2-(2-methoxyethyl)-N-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 485.58 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-amino-1-phenylethenyl]-2-(2-methoxyethyl)-N-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 143540010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).