2-(7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid

C14H15NO4 — CID 54876371

IUPAC2-(7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1C(=O)N1CCc2ccc(O)cc2C1
InChIInChI=1S/C14H15NO4/c16-10-2-1-8-3-4-15(7-9(8)5-10)13(17)11-6-12(11)14(18)19/h1-2,5,11-12,16H,3-4,6-7H2,(H,18,19)
InChIKeyJIQWZBPYCGSMJN-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.00
Rot. Bonds2

About 2-(7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid

2-(7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid (PubChem CID 54876371) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-(7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-(7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid
PubChem CID54876371
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name2-(7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1C(=O)N1CCc2ccc(O)cc2C1
InChIInChI=1S/C14H15NO4/c16-10-2-1-8-3-4-15(7-9(8)5-10)13(17)11-6-12(11)14(18)19/h1-2,5,11-12,16H,3-4,6-7H2,(H,18,19)
InChIKeyJIQWZBPYCGSMJN-UHFFFAOYSA-N
XLogP1.00
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid
CID 119182591
(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyloxolan-3-yl)methanone
CID 79759445
cis-(1S,2R)-2-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)cyclopropane-1-carboxylic acid
CID 114092405
cyclopentyl-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 47180816
2-(7-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclobutane-1-carboxylic acid
CID 120977420
2-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclobutane-1-carboxylic acid
CID 120975551
5-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 54876383
(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S)-piperidin-2-yl]methanone
CID 93375324
(3-amino-2-bicyclo[2.2.1]heptanyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride
CID 119733362
2-[4-(4-hydroxyphenyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 60952583
(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-methylpiperidin-2-yl)methanone
CID 107067794
(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-piperidin-1-ylmethanone
CID 78945026

Frequently Asked Questions

What is the IUPAC name of 2-(7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 2-(7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid (CID 54876371) is 2-(7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-(7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-(7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid is O=C(O)C1CC1C(=O)N1CCc2ccc(O)cc2C1.
What is the InChIKey of 2-(7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid?
The InChIKey is JIQWZBPYCGSMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c16-10-2-1-8-3-4-15(7-9(8)5-10)13(17)11-6-12(11)14(18)19/h1-2,5,11-12,16H,3-4,6-7H2,(H,18,19).
What are the key properties of 2-(7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid?
2-(7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid has a molecular weight of 261.28 g/mol, XLogP of 1.00, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 54876371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).