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

C15H17NO4 — CID 119182591

IUPAC2-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid
SMILESCOc1ccc2c(c1)CN(C(=O)C1CC1C(=O)O)CC2
InChIInChI=1S/C15H17NO4/c1-20-11-3-2-9-4-5-16(8-10(9)6-11)14(17)12-7-13(12)15(18)19/h2-3,6,12-13H,4-5,7-8H2,1H3,(H,18,19)
InChIKeySJHAGOJXMGEQQZ-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.30
Rot. Bonds3

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

2-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid (PubChem CID 119182591) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 2-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid
PubChem CID119182591
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name2-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid
SMILESCOc1ccc2c(c1)CN(C(=O)C1CC1C(=O)O)CC2
InChIInChI=1S/C15H17NO4/c1-20-11-3-2-9-4-5-16(8-10(9)6-11)14(17)12-7-13(12)15(18)19/h2-3,6,12-13H,4-5,7-8H2,1H3,(H,18,19)
InChIKeySJHAGOJXMGEQQZ-UHFFFAOYSA-N
XLogP1.30
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclobutane-1-carboxylic acid
CID 120975551
2-(7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid
CID 54876371
cis-(1S,2R)-2-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)cyclopropane-1-carboxylic acid
CID 114092405
2-(7-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclobutane-1-carboxylic acid
CID 120977420
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropyl]-(4-methylpiperidin-1-yl)methanone
CID 109132617
6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl fluoride
CID 172635030
(3,5-dimethoxyphenyl)-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110726076
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid
CID 132590660
2-[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 119179393
2-[(3S,4R)-1-acetyl-4-methoxypyrrolidin-3-yl]-1-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 175657854
2-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 119181198
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropyl]-morpholin-4-ylmethanone
CID 109133328

Frequently Asked Questions

What is the IUPAC name of 2-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 2-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid (CID 119182591) is 2-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid is COc1ccc2c(c1)CN(C(=O)C1CC1C(=O)O)CC2.
What is the InChIKey of 2-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid?
The InChIKey is SJHAGOJXMGEQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-20-11-3-2-9-4-5-16(8-10(9)6-11)14(17)12-7-13(12)15(18)19/h2-3,6,12-13H,4-5,7-8H2,1H3,(H,18,19).
What are the key properties of 2-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid?
2-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid has a molecular weight of 275.30 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 119182591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).