(3S,4R)-3-(2-chlorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

C17H14ClNO3 — CID 94071375

IUPAC(3S,4R)-3-(2-chlorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@H]1c1ccccc1Cl
InChIInChI=1S/C17H14ClNO3/c1-19-15(12-8-4-5-9-13(12)18)14(17(21)22)10-6-2-3-7-11(10)16(19)20/h2-9,14-15H,1H3,(H,21,22)/t14-,15-/m1/s1
InChIKeyMZCOBSRCOSWVSP-HUUCEWRRSA-N
MW315.76 g/mol
LogP3.34
Rot. Bonds2

About (3S,4R)-3-(2-chlorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

(3S,4R)-3-(2-chlorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 94071375) has the molecular formula C17H14ClNO3 and a molecular weight of 315.76 g/mol. Its IUPAC name is (3S,4R)-3-(2-chlorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-3-(2-chlorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID94071375
Molecular FormulaC17H14ClNO3
Molecular Weight315.76 g/mol
Exact Mass315.07
IUPAC Name(3S,4R)-3-(2-chlorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@H]1c1ccccc1Cl
InChIInChI=1S/C17H14ClNO3/c1-19-15(12-8-4-5-9-13(12)18)14(17(21)22)10-6-2-3-7-11(10)16(19)20/h2-9,14-15H,1H3,(H,21,22)/t14-,15-/m1/s1
InChIKeyMZCOBSRCOSWVSP-HUUCEWRRSA-N
XLogP3.34
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(2-chlorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of (3S,4R)-3-(2-chlorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 94071375) is (3S,4R)-3-(2-chlorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for (3S,4R)-3-(2-chlorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for (3S,4R)-3-(2-chlorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is CN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@H]1c1ccccc1Cl.
What is the InChIKey of (3S,4R)-3-(2-chlorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is MZCOBSRCOSWVSP-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H14ClNO3/c1-19-15(12-8-4-5-9-13(12)18)14(17(21)22)10-6-2-3-7-11(10)16(19)20/h2-9,14-15H,1H3,(H,21,22)/t14-,15-/m1/s1.
What are the key properties of (3S,4R)-3-(2-chlorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
(3S,4R)-3-(2-chlorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 315.76 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(2-chlorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 94071375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).