2-[(3S)-2-(4-cyano-2-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid

C20H18N2O3 — CID 166310442

IUPAC2-[(3S)-2-(4-cyano-2-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid
SMILESCc1cc(C#N)ccc1C(=O)N1Cc2ccccc2C[C@H]1CC(=O)O
InChIInChI=1S/C20H18N2O3/c1-13-8-14(11-21)6-7-18(13)20(25)22-12-16-5-3-2-4-15(16)9-17(22)10-19(23)24/h2-8,17H,9-10,12H2,1H3,(H,23,24)/t17-/m0/s1
InChIKeyJQBMXBFFMSBLDA-KRWDZBQOSA-N
MW334.38 g/mol
LogP2.91
Rot. Bonds3

About 2-[(3S)-2-(4-cyano-2-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid

2-[(3S)-2-(4-cyano-2-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid (PubChem CID 166310442) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is 2-[(3S)-2-(4-cyano-2-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-2-(4-cyano-2-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid
PubChem CID166310442
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name2-[(3S)-2-(4-cyano-2-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid
SMILESCc1cc(C#N)ccc1C(=O)N1Cc2ccccc2C[C@H]1CC(=O)O
InChIInChI=1S/C20H18N2O3/c1-13-8-14(11-21)6-7-18(13)20(25)22-12-16-5-3-2-4-15(16)9-17(22)10-19(23)24/h2-8,17H,9-10,12H2,1H3,(H,23,24)/t17-/m0/s1
InChIKeyJQBMXBFFMSBLDA-KRWDZBQOSA-N
XLogP2.91
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-2-(4-cyano-2-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-2-(4-cyano-2-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid (CID 166310442) is 2-[(3S)-2-(4-cyano-2-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-2-(4-cyano-2-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-2-(4-cyano-2-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid is Cc1cc(C#N)ccc1C(=O)N1Cc2ccccc2C[C@H]1CC(=O)O.
What is the InChIKey of 2-[(3S)-2-(4-cyano-2-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid?
The InChIKey is JQBMXBFFMSBLDA-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-13-8-14(11-21)6-7-18(13)20(25)22-12-16-5-3-2-4-15(16)9-17(22)10-19(23)24/h2-8,17H,9-10,12H2,1H3,(H,23,24)/t17-/m0/s1.
What are the key properties of 2-[(3S)-2-(4-cyano-2-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid?
2-[(3S)-2-(4-cyano-2-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid has a molecular weight of 334.38 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-2-(4-cyano-2-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid is sourced from PubChem (CID 166310442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).