(3R,4R)-N-(4-acetamidophenyl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C26H25N3O4 — CID 51717182

IUPAC(3R,4R)-N-(4-acetamidophenyl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc([C@H]2[C@H](C(=O)Nc3ccc(NC(C)=O)cc3)c3ccccc3C(=O)N2C)cc1
InChIInChI=1S/C26H25N3O4/c1-16(30)27-18-10-12-19(13-11-18)28-25(31)23-21-6-4-5-7-22(21)26(32)29(2)24(23)17-8-14-20(33-3)15-9-17/h4-15,23-24H,1-3H3,(H,27,30)(H,28,31)/t23-,24+/m1/s1
InChIKeyXNWLYMHLAHODGL-RPWUZVMVSA-N
MW443.50 g/mol
LogP4.20
Rot. Bonds5

About (3R,4R)-N-(4-acetamidophenyl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

(3R,4R)-N-(4-acetamidophenyl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 51717182) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is (3R,4R)-N-(4-acetamidophenyl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-(4-acetamidophenyl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID51717182
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name(3R,4R)-N-(4-acetamidophenyl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc([C@H]2[C@H](C(=O)Nc3ccc(NC(C)=O)cc3)c3ccccc3C(=O)N2C)cc1
InChIInChI=1S/C26H25N3O4/c1-16(30)27-18-10-12-19(13-11-18)28-25(31)23-21-6-4-5-7-22(21)26(32)29(2)24(23)17-8-14-20(33-3)15-9-17/h4-15,23-24H,1-3H3,(H,27,30)(H,28,31)/t23-,24+/m1/s1
InChIKeyXNWLYMHLAHODGL-RPWUZVMVSA-N
XLogP4.20
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-(4-acetamidophenyl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3R,4R)-N-(4-acetamidophenyl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 51717182) is (3R,4R)-N-(4-acetamidophenyl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3R,4R)-N-(4-acetamidophenyl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3R,4R)-N-(4-acetamidophenyl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is COc1ccc([C@H]2[C@H](C(=O)Nc3ccc(NC(C)=O)cc3)c3ccccc3C(=O)N2C)cc1.
What is the InChIKey of (3R,4R)-N-(4-acetamidophenyl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is XNWLYMHLAHODGL-RPWUZVMVSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-16(30)27-18-10-12-19(13-11-18)28-25(31)23-21-6-4-5-7-22(21)26(32)29(2)24(23)17-8-14-20(33-3)15-9-17/h4-15,23-24H,1-3H3,(H,27,30)(H,28,31)/t23-,24+/m1/s1.
What are the key properties of (3R,4R)-N-(4-acetamidophenyl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
(3R,4R)-N-(4-acetamidophenyl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 443.50 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-(4-acetamidophenyl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 51717182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).