(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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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).