3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(2-pyrrol-1-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide

C24H25N3O3 — CID 56763667

IUPAC3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(2-pyrrol-1-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc(C2C(C(=O)NCCn3cccc3)c3ccccc3C(=O)N2C)cc1
InChIInChI=1S/C24H25N3O3/c1-26-22(17-9-11-18(30-2)12-10-17)21(19-7-3-4-8-20(19)24(26)29)23(28)25-13-16-27-14-5-6-15-27/h3-12,14-15,21-22H,13,16H2,1-2H3,(H,25,28)
InChIKeyIAAGRLKLWQAMRB-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.22
Rot. Bonds6

About 3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(2-pyrrol-1-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide

3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(2-pyrrol-1-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 56763667) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(2-pyrrol-1-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(2-pyrrol-1-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID56763667
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(2-pyrrol-1-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc(C2C(C(=O)NCCn3cccc3)c3ccccc3C(=O)N2C)cc1
InChIInChI=1S/C24H25N3O3/c1-26-22(17-9-11-18(30-2)12-10-17)21(19-7-3-4-8-20(19)24(26)29)23(28)25-13-16-27-14-5-6-15-27/h3-12,14-15,21-22H,13,16H2,1-2H3,(H,25,28)
InChIKeyIAAGRLKLWQAMRB-UHFFFAOYSA-N
XLogP3.22
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-3-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 97264257
N-[3-(diethylamino)propyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 3239678
N-[2-[butyl(ethyl)amino]ethyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 5163553
(3R,4R)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 51973492
N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 4146152
(3R,4S)-3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(pyridin-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 51396838
3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 4575767
(3R,4R)-N-(4-acetamidophenyl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 51717182
N-(4-acetamidophenyl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 45491079
methyl 3-[[(3S,4R)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carbonyl]amino]propanoate
CID 97266479
N-(4-methoxyphenyl)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 56727777
(3S,4S)-N-(3-acetamidophenyl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 51971115

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(2-pyrrol-1-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(2-pyrrol-1-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide (CID 56763667) is 3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(2-pyrrol-1-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(2-pyrrol-1-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(2-pyrrol-1-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide is COc1ccc(C2C(C(=O)NCCn3cccc3)c3ccccc3C(=O)N2C)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(2-pyrrol-1-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is IAAGRLKLWQAMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-26-22(17-9-11-18(30-2)12-10-17)21(19-7-3-4-8-20(19)24(26)29)23(28)25-13-16-27-14-5-6-15-27/h3-12,14-15,21-22H,13,16H2,1-2H3,(H,25,28).
What are the key properties of 3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(2-pyrrol-1-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide?
3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(2-pyrrol-1-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 403.48 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(2-pyrrol-1-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 56763667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).