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

C16H19NO4 — CID 120975551

IUPAC2-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclobutane-1-carboxylic acid
SMILESCOc1ccc2c(c1)CN(C(=O)C1CCC1C(=O)O)CC2
InChIInChI=1S/C16H19NO4/c1-21-12-3-2-10-6-7-17(9-11(10)8-12)15(18)13-4-5-14(13)16(19)20/h2-3,8,13-14H,4-7,9H2,1H3,(H,19,20)
InChIKeyLCMBCCICRKERNU-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.69
Rot. Bonds3

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

2-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclobutane-1-carboxylic acid (PubChem CID 120975551) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclobutane-1-carboxylic acid
PubChem CID120975551
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name2-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclobutane-1-carboxylic acid
SMILESCOc1ccc2c(c1)CN(C(=O)C1CCC1C(=O)O)CC2
InChIInChI=1S/C16H19NO4/c1-21-12-3-2-10-6-7-17(9-11(10)8-12)15(18)13-4-5-14(13)16(19)20/h2-3,8,13-14H,4-7,9H2,1H3,(H,19,20)
InChIKeyLCMBCCICRKERNU-UHFFFAOYSA-N
XLogP1.69
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.69
H-Bond Donors ≤ 51
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
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)cyclohexane-1-carboxylic acid
CID 132590660
2-(7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid
CID 54876371
2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid
CID 4688630
6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl fluoride
CID 172635030
2-[4-(3,5-dimethoxybenzoyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120975160
(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)cyclopropyl]-(4-methylpiperidin-1-yl)methanone
CID 109132617
7-[(5-methoxy-2-pyridinyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride;hydrochloride
CID 162459106
phenyl 6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 110726098
3-(furan-2-yl)-1-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 76870343

Frequently Asked Questions

What is the IUPAC name of 2-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 2-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclobutane-1-carboxylic acid (CID 120975551) is 2-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclobutane-1-carboxylic acid is COc1ccc2c(c1)CN(C(=O)C1CCC1C(=O)O)CC2.
What is the InChIKey of 2-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclobutane-1-carboxylic acid?
The InChIKey is LCMBCCICRKERNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-21-12-3-2-10-6-7-17(9-11(10)8-12)15(18)13-4-5-14(13)16(19)20/h2-3,8,13-14H,4-7,9H2,1H3,(H,19,20).
What are the key properties of 2-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclobutane-1-carboxylic acid?
2-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclobutane-1-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 1.69, 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)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120975551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).