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

C20H27NO4 — CID 120552817

IUPAC3-(6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid
SMILESCOc1ccc2c(c1)CC(C)N(C(=O)C1CCCC(C(=O)O)C1)C2C
InChIInChI=1S/C20H27NO4/c1-12-9-16-11-17(25-3)7-8-18(16)13(2)21(12)19(22)14-5-4-6-15(10-14)20(23)24/h7-8,11-15H,4-6,9-10H2,1-3H3,(H,23,24)
InChIKeyTUJADGFZBVLACV-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.42
Rot. Bonds3

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

3-(6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid (PubChem CID 120552817) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is 3-(6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid
PubChem CID120552817
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name3-(6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid
SMILESCOc1ccc2c(c1)CC(C)N(C(=O)C1CCCC(C(=O)O)C1)C2C
InChIInChI=1S/C20H27NO4/c1-12-9-16-11-17(25-3)7-8-18(16)13(2)21(12)19(22)14-5-4-6-15(10-14)20(23)24/h7-8,11-15H,4-6,9-10H2,1-3H3,(H,23,24)
InChIKeyTUJADGFZBVLACV-UHFFFAOYSA-N
XLogP3.42
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-(6-methylpyridazin-4-yl)methanone
CID 136534984
N-[3-[(1R,3R)-6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]-2,2-dimethylpropanamide
CID 97348886
cis-(1R,3S)-3-(3-methoxybenzoyl)cyclohexane-1-carboxylic acid
CID 24722452
(2S)-7-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 10632089
3-[(1R,3S)-6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-ol
CID 124739408
3-[(4-methoxyphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 63043293
3-[(2-hydroxy-4-methoxybenzoyl)amino]cyclohexane-1-carboxylic acid
CID 63043634
cyclopentyl-(7-methoxy-3-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 110662971
1-(2-hydroxy-4-methoxybenzoyl)-2-methylpiperidine-4-carboxylic acid
CID 106741876
cyclobutyl-(4-hydroxy-7-methoxy-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 110637163
3-[2-(4-methoxyphenoxy)ethylamino]cyclohexane-1-carboxylic acid
CID 63042624
1-(4-methoxyphenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid
CID 106742444

Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid (CID 120552817) is 3-(6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid is COc1ccc2c(c1)CC(C)N(C(=O)C1CCCC(C(=O)O)C1)C2C.
What is the InChIKey of 3-(6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is TUJADGFZBVLACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4/c1-12-9-16-11-17(25-3)7-8-18(16)13(2)21(12)19(22)14-5-4-6-15(10-14)20(23)24/h7-8,11-15H,4-6,9-10H2,1-3H3,(H,23,24).
What are the key properties of 3-(6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid?
3-(6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 345.44 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120552817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).