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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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).