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

C14H15NO3 — CID 134330861

IUPAC1-(cyclopropanecarbonyl)-3,4-dihydro-2H-isoquinoline-1-carboxylic acid
SMILESO=C(O)C1(C(=O)C2CC2)NCCc2ccccc21
InChIInChI=1S/C14H15NO3/c16-12(10-5-6-10)14(13(17)18)11-4-2-1-3-9(11)7-8-15-14/h1-4,10,15H,5-8H2,(H,17,18)
InChIKeyVNZYMKNAKMTYOV-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.09
Rot. Bonds3

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

1-(cyclopropanecarbonyl)-3,4-dihydro-2H-isoquinoline-1-carboxylic acid (PubChem CID 134330861) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 1-(cyclopropanecarbonyl)-3,4-dihydro-2H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name1-(cyclopropanecarbonyl)-3,4-dihydro-2H-isoquinoline-1-carboxylic acid
PubChem CID134330861
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name1-(cyclopropanecarbonyl)-3,4-dihydro-2H-isoquinoline-1-carboxylic acid
SMILESO=C(O)C1(C(=O)C2CC2)NCCc2ccccc21
InChIInChI=1S/C14H15NO3/c16-12(10-5-6-10)14(13(17)18)11-4-2-1-3-9(11)7-8-15-14/h1-4,10,15H,5-8H2,(H,17,18)
InChIKeyVNZYMKNAKMTYOV-UHFFFAOYSA-N
XLogP1.09
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-phenyl-3,4-dihydro-2H-isoquinoline-1-carbonyl chloride
CID 87238687
1,1-diphenyl-3,4-dihydro-2H-isoquinoline
CID 59396601
2-hydroxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylic acid
CID 44720486
[1-(aminomethyl)-3,4-dihydro-2H-isoquinolin-1-yl]-phenylmethanone
CID 150708144
1-hydroxy-2,3-dihydroisoindole-1-carboxylic acid
CID 178078073
1,1-dimethyl-3,4-dihydro-2H-isoquinoline;hydrochloride
CID 67224173
1-amino-2-hydroxy-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 68877054
(1S)-1-(2-iodophenyl)-3,4-dihydro-2H-isoquinoline-1-carbonyl chloride
CID 87238689
spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopentane]
CID 91557907
(1S)-1-methyl-2,3-dihydroindene-1-carboxylic acid
CID 124509477
spiro[1,2-dihydroindene-3,3'-1H-indene]-2',2'-dicarboxylic acid
CID 67860142
(1R)-1-methyl-1-phenyl-3,4-dihydro-2H-isoquinoline;hydrochloride
CID 10220811

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropanecarbonyl)-3,4-dihydro-2H-isoquinoline-1-carboxylic acid?
The IUPAC name of 1-(cyclopropanecarbonyl)-3,4-dihydro-2H-isoquinoline-1-carboxylic acid (CID 134330861) is 1-(cyclopropanecarbonyl)-3,4-dihydro-2H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 1-(cyclopropanecarbonyl)-3,4-dihydro-2H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 1-(cyclopropanecarbonyl)-3,4-dihydro-2H-isoquinoline-1-carboxylic acid is O=C(O)C1(C(=O)C2CC2)NCCc2ccccc21.
What is the InChIKey of 1-(cyclopropanecarbonyl)-3,4-dihydro-2H-isoquinoline-1-carboxylic acid?
The InChIKey is VNZYMKNAKMTYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c16-12(10-5-6-10)14(13(17)18)11-4-2-1-3-9(11)7-8-15-14/h1-4,10,15H,5-8H2,(H,17,18).
What are the key properties of 1-(cyclopropanecarbonyl)-3,4-dihydro-2H-isoquinoline-1-carboxylic acid?
1-(cyclopropanecarbonyl)-3,4-dihydro-2H-isoquinoline-1-carboxylic acid has a molecular weight of 245.28 g/mol, XLogP of 1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropanecarbonyl)-3,4-dihydro-2H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 134330861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).