2-[3-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetic acid

C22H23NO3 — CID 166299763

IUPAC2-[3-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetic acid
SMILESO=C(O)CC1CC(C(=O)N2CCc3ccccc3[C@@H]2c2ccccc2)C1
InChIInChI=1S/C22H23NO3/c24-20(25)14-15-12-18(13-15)22(26)23-11-10-16-6-4-5-9-19(16)21(23)17-7-2-1-3-8-17/h1-9,15,18,21H,10-14H2,(H,24,25)/t15?,18?,21-/m0/s1
InChIKeyQGPDSNHKTZUFED-RVAKQSJFSA-N
MW349.43 g/mol
LogP3.66
Rot. Bonds4

About 2-[3-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetic acid

2-[3-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetic acid (PubChem CID 166299763) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-[3-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[3-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetic acid
PubChem CID166299763
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name2-[3-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetic acid
SMILESO=C(O)CC1CC(C(=O)N2CCc3ccccc3[C@@H]2c2ccccc2)C1
InChIInChI=1S/C22H23NO3/c24-20(25)14-15-12-18(13-15)22(26)23-11-10-16-6-4-5-9-19(16)21(23)17-7-2-1-3-8-17/h1-9,15,18,21H,10-14H2,(H,24,25)/t15?,18?,21-/m0/s1
InChIKeyQGPDSNHKTZUFED-RVAKQSJFSA-N
XLogP3.66
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[3-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetic acid with MolForge

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Related Compounds

[3-amino-3-(hydroxymethyl)cyclobutyl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 156506046
1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 164972542
1-azabicyclo[2.2.2]octane;butanedioic acid;1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 143893500
(3S)-3-amino-4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid
CID 166251862
cyclobutyl-(1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110400666
(1S)-1-phenyl-N-(thietan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 166255511
N,N-dimethyl-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 121225936
methyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67079072
4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)oxybutanoic acid
CID 175245536
2-[[(2R)-2-hydroxypropyl]amino]-1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 25119164
(1S)-N,1-diphenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 135391620
prop-2-enyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67145723

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetic acid?
The IUPAC name of 2-[3-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetic acid (CID 166299763) is 2-[3-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[3-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetic acid?
The canonical SMILES for 2-[3-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetic acid is O=C(O)CC1CC(C(=O)N2CCc3ccccc3[C@@H]2c2ccccc2)C1.
What is the InChIKey of 2-[3-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetic acid?
The InChIKey is QGPDSNHKTZUFED-RVAKQSJFSA-N. The full InChI is InChI=1S/C22H23NO3/c24-20(25)14-15-12-18(13-15)22(26)23-11-10-16-6-4-5-9-19(16)21(23)17-7-2-1-3-8-17/h1-9,15,18,21H,10-14H2,(H,24,25)/t15?,18?,21-/m0/s1.
What are the key properties of 2-[3-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetic acid?
2-[3-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetic acid has a molecular weight of 349.43 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetic acid is sourced from PubChem (CID 166299763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).