(3S,4R)-2,3-dimethyl-1-oxo-3-phenyl-4H-isoquinoline-4-carboxylic acid

C18H17NO3 — CID 101416255

IUPAC(3S,4R)-2,3-dimethyl-1-oxo-3-phenyl-4H-isoquinoline-4-carboxylic acid
SMILESCN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@]1(C)c1ccccc1
InChIInChI=1S/C18H17NO3/c1-18(12-8-4-3-5-9-12)15(17(21)22)13-10-6-7-11-14(13)16(20)19(18)2/h3-11,15H,1-2H3,(H,21,22)/t15-,18+/m0/s1
InChIKeyVUJZPEXWHGWREB-MAUKXSAKSA-N
MW295.34 g/mol
LogP2.86
Rot. Bonds2

About (3S,4R)-2,3-dimethyl-1-oxo-3-phenyl-4H-isoquinoline-4-carboxylic acid

(3S,4R)-2,3-dimethyl-1-oxo-3-phenyl-4H-isoquinoline-4-carboxylic acid (PubChem CID 101416255) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is (3S,4R)-2,3-dimethyl-1-oxo-3-phenyl-4H-isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-2,3-dimethyl-1-oxo-3-phenyl-4H-isoquinoline-4-carboxylic acid
PubChem CID101416255
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name(3S,4R)-2,3-dimethyl-1-oxo-3-phenyl-4H-isoquinoline-4-carboxylic acid
SMILESCN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@]1(C)c1ccccc1
InChIInChI=1S/C18H17NO3/c1-18(12-8-4-3-5-9-12)15(17(21)22)13-10-6-7-11-14(13)16(20)19(18)2/h3-11,15H,1-2H3,(H,21,22)/t15-,18+/m0/s1
InChIKeyVUJZPEXWHGWREB-MAUKXSAKSA-N
XLogP2.86
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-2,3-dimethyl-1-oxo-3-phenyl-4H-isoquinoline-4-carboxylic acid?
The IUPAC name of (3S,4R)-2,3-dimethyl-1-oxo-3-phenyl-4H-isoquinoline-4-carboxylic acid (CID 101416255) is (3S,4R)-2,3-dimethyl-1-oxo-3-phenyl-4H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for (3S,4R)-2,3-dimethyl-1-oxo-3-phenyl-4H-isoquinoline-4-carboxylic acid?
The canonical SMILES for (3S,4R)-2,3-dimethyl-1-oxo-3-phenyl-4H-isoquinoline-4-carboxylic acid is CN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@]1(C)c1ccccc1.
What is the InChIKey of (3S,4R)-2,3-dimethyl-1-oxo-3-phenyl-4H-isoquinoline-4-carboxylic acid?
The InChIKey is VUJZPEXWHGWREB-MAUKXSAKSA-N. The full InChI is InChI=1S/C18H17NO3/c1-18(12-8-4-3-5-9-12)15(17(21)22)13-10-6-7-11-14(13)16(20)19(18)2/h3-11,15H,1-2H3,(H,21,22)/t15-,18+/m0/s1.
What are the key properties of (3S,4R)-2,3-dimethyl-1-oxo-3-phenyl-4H-isoquinoline-4-carboxylic acid?
(3S,4R)-2,3-dimethyl-1-oxo-3-phenyl-4H-isoquinoline-4-carboxylic acid has a molecular weight of 295.34 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-2,3-dimethyl-1-oxo-3-phenyl-4H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 101416255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).