2-cyclohexyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid

C22H23NO3 — CID 2763445

IUPAC2-cyclohexyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESO=C(O)C1c2ccccc2C(=O)N(C2CCCCC2)C1c1ccccc1
InChIInChI=1S/C22H23NO3/c24-21-18-14-8-7-13-17(18)19(22(25)26)20(15-9-3-1-4-10-15)23(21)16-11-5-2-6-12-16/h1,3-4,7-10,13-14,16,19-20H,2,5-6,11-12H2,(H,25,26)
InChIKeyOHMNZXDXOKJCME-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.38
Rot. Bonds3

About 2-cyclohexyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid

2-cyclohexyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 2763445) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-cyclohexyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-cyclohexyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID2763445
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name2-cyclohexyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESO=C(O)C1c2ccccc2C(=O)N(C2CCCCC2)C1c1ccccc1
InChIInChI=1S/C22H23NO3/c24-21-18-14-8-7-13-17(18)19(22(25)26)20(15-9-3-1-4-10-15)23(21)16-11-5-2-6-12-16/h1,3-4,7-10,13-14,16,19-20H,2,5-6,11-12H2,(H,25,26)
InChIKeyOHMNZXDXOKJCME-UHFFFAOYSA-N
XLogP4.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of 2-cyclohexyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid (CID 2763445) is 2-cyclohexyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-cyclohexyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for 2-cyclohexyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid is O=C(O)C1c2ccccc2C(=O)N(C2CCCCC2)C1c1ccccc1.
What is the InChIKey of 2-cyclohexyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is OHMNZXDXOKJCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3/c24-21-18-14-8-7-13-17(18)19(22(25)26)20(15-9-3-1-4-10-15)23(21)16-11-5-2-6-12-16/h1,3-4,7-10,13-14,16,19-20H,2,5-6,11-12H2,(H,25,26).
What are the key properties of 2-cyclohexyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid?
2-cyclohexyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 349.43 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 2763445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).