(3S,4S)-2-benzyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid

C23H19NO3 — CID 17036725

IUPAC(3S,4S)-2-benzyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESO=C(O)[C@H]1c2ccccc2C(=O)N(Cc2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C23H19NO3/c25-22-19-14-8-7-13-18(19)20(23(26)27)21(17-11-5-2-6-12-17)24(22)15-16-9-3-1-4-10-16/h1-14,20-21H,15H2,(H,26,27)/t20-,21+/m0/s1
InChIKeyFAMMJLSSKHNSJS-LEWJYISDSA-N
MW357.41 g/mol
LogP4.25
Rot. Bonds4

About (3S,4S)-2-benzyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid

(3S,4S)-2-benzyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 17036725) has the molecular formula C23H19NO3 and a molecular weight of 357.41 g/mol. Its IUPAC name is (3S,4S)-2-benzyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-2-benzyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID17036725
Molecular FormulaC23H19NO3
Molecular Weight357.41 g/mol
Exact Mass357.14
IUPAC Name(3S,4S)-2-benzyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESO=C(O)[C@H]1c2ccccc2C(=O)N(Cc2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C23H19NO3/c25-22-19-14-8-7-13-18(19)20(23(26)27)21(17-11-5-2-6-12-17)24(22)15-16-9-3-1-4-10-16/h1-14,20-21H,15H2,(H,26,27)/t20-,21+/m0/s1
InChIKeyFAMMJLSSKHNSJS-LEWJYISDSA-N
XLogP4.25
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-2-benzyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of (3S,4S)-2-benzyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid (CID 17036725) is (3S,4S)-2-benzyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-2-benzyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for (3S,4S)-2-benzyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid is O=C(O)[C@H]1c2ccccc2C(=O)N(Cc2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of (3S,4S)-2-benzyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is FAMMJLSSKHNSJS-LEWJYISDSA-N. The full InChI is InChI=1S/C23H19NO3/c25-22-19-14-8-7-13-18(19)20(23(26)27)21(17-11-5-2-6-12-17)24(22)15-16-9-3-1-4-10-16/h1-14,20-21H,15H2,(H,26,27)/t20-,21+/m0/s1.
What are the key properties of (3S,4S)-2-benzyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid?
(3S,4S)-2-benzyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 357.41 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-2-benzyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 17036725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).