(3S,4S)-2-benzyl-3-[4-(hydroxymethyl)phenyl]-4-methyl-1-oxo-3H-isoquinoline-4-carboxylic acid

C25H23NO4 — CID 23806755

IUPAC(3S,4S)-2-benzyl-3-[4-(hydroxymethyl)phenyl]-4-methyl-1-oxo-3H-isoquinoline-4-carboxylic acid
SMILESC[C@]1(C(=O)O)c2ccccc2C(=O)N(Cc2ccccc2)[C@H]1c1ccc(CO)cc1
InChIInChI=1S/C25H23NO4/c1-25(24(29)30)21-10-6-5-9-20(21)23(28)26(15-17-7-3-2-4-8-17)22(25)19-13-11-18(16-27)12-14-19/h2-14,22,27H,15-16H2,1H3,(H,29,30)/t22-,25-/m0/s1
InChIKeyPNFQUOXNJRGXKF-DHLKQENFSA-N
MW401.46 g/mol
LogP3.92
Rot. Bonds5

About (3S,4S)-2-benzyl-3-[4-(hydroxymethyl)phenyl]-4-methyl-1-oxo-3H-isoquinoline-4-carboxylic acid

(3S,4S)-2-benzyl-3-[4-(hydroxymethyl)phenyl]-4-methyl-1-oxo-3H-isoquinoline-4-carboxylic acid (PubChem CID 23806755) has the molecular formula C25H23NO4 and a molecular weight of 401.46 g/mol. Its IUPAC name is (3S,4S)-2-benzyl-3-[4-(hydroxymethyl)phenyl]-4-methyl-1-oxo-3H-isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-2-benzyl-3-[4-(hydroxymethyl)phenyl]-4-methyl-1-oxo-3H-isoquinoline-4-carboxylic acid
PubChem CID23806755
Molecular FormulaC25H23NO4
Molecular Weight401.46 g/mol
Exact Mass401.16
IUPAC Name(3S,4S)-2-benzyl-3-[4-(hydroxymethyl)phenyl]-4-methyl-1-oxo-3H-isoquinoline-4-carboxylic acid
SMILESC[C@]1(C(=O)O)c2ccccc2C(=O)N(Cc2ccccc2)[C@H]1c1ccc(CO)cc1
InChIInChI=1S/C25H23NO4/c1-25(24(29)30)21-10-6-5-9-20(21)23(28)26(15-17-7-3-2-4-8-17)22(25)19-13-11-18(16-27)12-14-19/h2-14,22,27H,15-16H2,1H3,(H,29,30)/t22-,25-/m0/s1
InChIKeyPNFQUOXNJRGXKF-DHLKQENFSA-N
XLogP3.92
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-Fluorophenyl)-2-methyl-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
CID 3241583
3-(2,4-Dimethylphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 4179670
3-(4-Ethylphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 4179676
ethyl (6aR,11aS)-6-benzyl-9-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate
CID 44142205
2'-cyclohexyl-1'-oxo-1',4'-dihydro-2'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carboxylic acid
CID 2826354
2-Methyl-1-oxo-3-phenyl-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
CID 13308538
3,4-Dihydroxy-2-methyl-3,4-bis(p-tolyl)isoquinolin-1-one
CID 387986
2-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalene-2-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 177372385
2-(2-pentanoyl-3,4-dihydro-1H-isoquinolin-6-yl)benzoic acid
CID 178300720
2-(2-pentanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzoic acid
CID 178301732
2-[2-[(2S)-2-phenylbutanoyl]-3,4-dihydro-1H-isoquinolin-6-yl]benzoic acid
CID 178302059
(3S,4S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(hydroxymethyl)phenyl]-4-methyl-1-oxo-N-propan-2-yl-3H-isoquinoline-4-carboxamide
CID 23777663

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-2-benzyl-3-[4-(hydroxymethyl)phenyl]-4-methyl-1-oxo-3H-isoquinoline-4-carboxylic acid?
The IUPAC name of (3S,4S)-2-benzyl-3-[4-(hydroxymethyl)phenyl]-4-methyl-1-oxo-3H-isoquinoline-4-carboxylic acid (CID 23806755) is (3S,4S)-2-benzyl-3-[4-(hydroxymethyl)phenyl]-4-methyl-1-oxo-3H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-2-benzyl-3-[4-(hydroxymethyl)phenyl]-4-methyl-1-oxo-3H-isoquinoline-4-carboxylic acid?
The canonical SMILES for (3S,4S)-2-benzyl-3-[4-(hydroxymethyl)phenyl]-4-methyl-1-oxo-3H-isoquinoline-4-carboxylic acid is C[C@]1(C(=O)O)c2ccccc2C(=O)N(Cc2ccccc2)[C@H]1c1ccc(CO)cc1.
What is the InChIKey of (3S,4S)-2-benzyl-3-[4-(hydroxymethyl)phenyl]-4-methyl-1-oxo-3H-isoquinoline-4-carboxylic acid?
The InChIKey is PNFQUOXNJRGXKF-DHLKQENFSA-N. The full InChI is InChI=1S/C25H23NO4/c1-25(24(29)30)21-10-6-5-9-20(21)23(28)26(15-17-7-3-2-4-8-17)22(25)19-13-11-18(16-27)12-14-19/h2-14,22,27H,15-16H2,1H3,(H,29,30)/t22-,25-/m0/s1.
What are the key properties of (3S,4S)-2-benzyl-3-[4-(hydroxymethyl)phenyl]-4-methyl-1-oxo-3H-isoquinoline-4-carboxylic acid?
(3S,4S)-2-benzyl-3-[4-(hydroxymethyl)phenyl]-4-methyl-1-oxo-3H-isoquinoline-4-carboxylic acid has a molecular weight of 401.46 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-2-benzyl-3-[4-(hydroxymethyl)phenyl]-4-methyl-1-oxo-3H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 23806755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).