2-(6,7-dihydroxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid

C15H17NO5 — CID 6736405

IUPAC2-(6,7-dihydroxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid
SMILESCC1c2cc(O)c(O)cc2CCN1C(=O)C1CC1C(=O)O
InChIInChI=1S/C15H17NO5/c1-7-9-6-13(18)12(17)4-8(9)2-3-16(7)14(19)10-5-11(10)15(20)21/h4,6-7,10-11,17-18H,2-3,5H2,1H3,(H,20,21)
InChIKeyKRWJULDINFBHFK-UHFFFAOYSA-N
MW291.30 g/mol
LogP1.26
Rot. Bonds2

About 2-(6,7-dihydroxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid

2-(6,7-dihydroxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid (PubChem CID 6736405) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is 2-(6,7-dihydroxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-(6,7-dihydroxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid
PubChem CID6736405
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name2-(6,7-dihydroxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid
SMILESCC1c2cc(O)c(O)cc2CCN1C(=O)C1CC1C(=O)O
InChIInChI=1S/C15H17NO5/c1-7-9-6-13(18)12(17)4-8(9)2-3-16(7)14(19)10-5-11(10)15(20)21/h4,6-7,10-11,17-18H,2-3,5H2,1H3,(H,20,21)
InChIKeyKRWJULDINFBHFK-UHFFFAOYSA-N
XLogP1.26
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dihydroxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 2-(6,7-dihydroxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid (CID 6736405) is 2-(6,7-dihydroxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-(6,7-dihydroxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-(6,7-dihydroxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid is CC1c2cc(O)c(O)cc2CCN1C(=O)C1CC1C(=O)O.
What is the InChIKey of 2-(6,7-dihydroxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid?
The InChIKey is KRWJULDINFBHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5/c1-7-9-6-13(18)12(17)4-8(9)2-3-16(7)14(19)10-5-11(10)15(20)21/h4,6-7,10-11,17-18H,2-3,5H2,1H3,(H,20,21).
What are the key properties of 2-(6,7-dihydroxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid?
2-(6,7-dihydroxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid has a molecular weight of 291.30 g/mol, XLogP of 1.26, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dihydroxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 6736405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).