2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C18H17NO3 — CID 653458

IUPAC2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCc1ccc(C(=O)N2Cc3ccccc3CC2C(=O)O)cc1
InChIInChI=1S/C18H17NO3/c1-12-6-8-13(9-7-12)17(20)19-11-15-5-3-2-4-14(15)10-16(19)18(21)22/h2-9,16H,10-11H2,1H3,(H,21,22)
InChIKeyKCVCTQYFLDSAOL-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.65
Rot. Bonds2

About 2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 653458) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID653458
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCc1ccc(C(=O)N2Cc3ccccc3CC2C(=O)O)cc1
InChIInChI=1S/C18H17NO3/c1-12-6-8-13(9-7-12)17(20)19-11-15-5-3-2-4-14(15)10-16(19)18(21)22/h2-9,16H,10-11H2,1H3,(H,21,22)
InChIKeyKCVCTQYFLDSAOL-UHFFFAOYSA-N
XLogP2.65
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 ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 653458) is 2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is Cc1ccc(C(=O)N2Cc3ccccc3CC2C(=O)O)cc1.
What is the InChIKey of 2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is KCVCTQYFLDSAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-12-6-8-13(9-7-12)17(20)19-11-15-5-3-2-4-14(15)10-16(19)18(21)22/h2-9,16H,10-11H2,1H3,(H,21,22).
What are the key properties of 2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 295.34 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 653458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).