2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid

C19H25NO5 — CID 132590660

IUPAC2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid
SMILESCOc1cc2c(cc1OC)CN(C(=O)C1CCCCC1C(=O)O)CC2
InChIInChI=1S/C19H25NO5/c1-24-16-9-12-7-8-20(11-13(12)10-17(16)25-2)18(21)14-5-3-4-6-15(14)19(22)23/h9-10,14-15H,3-8,11H2,1-2H3,(H,22,23)
InChIKeyZCHVHYXMPWTROX-UHFFFAOYSA-N
MW347.41 g/mol
LogP2.48
Rot. Bonds4

About 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid

2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid (PubChem CID 132590660) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid
PubChem CID132590660
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid
SMILESCOc1cc2c(cc1OC)CN(C(=O)C1CCCCC1C(=O)O)CC2
InChIInChI=1S/C19H25NO5/c1-24-16-9-12-7-8-20(11-13(12)10-17(16)25-2)18(21)14-5-3-4-6-15(14)19(22)23/h9-10,14-15H,3-8,11H2,1-2H3,(H,22,23)
InChIKeyZCHVHYXMPWTROX-UHFFFAOYSA-N
XLogP2.48
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

(2-aminocyclopentyl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride
CID 119679759
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropyl]-(4-methylpiperidin-1-yl)methanone
CID 109132617
2-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclobutane-1-carboxylic acid
CID 120975551
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(2R)-piperidin-2-yl]methanone;hydrochloride
CID 119679753
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(3R,4R)-4-hydroxy-1-methylpiperidin-3-yl]methanone
CID 163317201
2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid
CID 4688630
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone
CID 55712640
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropyl]-morpholin-4-ylmethanone
CID 109133328
5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one
CID 110689690
methyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 14249080
1-cyclopentyl-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one
CID 55359834
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-methyl-N-phenylcyclopropane-1-carboxamide
CID 109139567

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid (CID 132590660) is 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid is COc1cc2c(cc1OC)CN(C(=O)C1CCCCC1C(=O)O)CC2.
What is the InChIKey of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is ZCHVHYXMPWTROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO5/c1-24-16-9-12-7-8-20(11-13(12)10-17(16)25-2)18(21)14-5-3-4-6-15(14)19(22)23/h9-10,14-15H,3-8,11H2,1-2H3,(H,22,23).
What are the key properties of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid?
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 347.41 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 132590660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).