2-(2,4,4-trimethylcyclopentyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid

C18H25NO2 — CID 106664262

IUPAC2-(2,4,4-trimethylcyclopentyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESCC1CC(C)(C)CC1N1Cc2ccccc2C(C(=O)O)C1
InChIInChI=1S/C18H25NO2/c1-12-8-18(2,3)9-16(12)19-10-13-6-4-5-7-14(13)15(11-19)17(20)21/h4-7,12,15-16H,8-11H2,1-3H3,(H,20,21)
InChIKeyUMNLBRRQGYWKLK-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.50
Rot. Bonds2

About 2-(2,4,4-trimethylcyclopentyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid

2-(2,4,4-trimethylcyclopentyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (PubChem CID 106664262) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 2-(2,4,4-trimethylcyclopentyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(2,4,4-trimethylcyclopentyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
PubChem CID106664262
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name2-(2,4,4-trimethylcyclopentyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESCC1CC(C)(C)CC1N1Cc2ccccc2C(C(=O)O)C1
InChIInChI=1S/C18H25NO2/c1-12-8-18(2,3)9-16(12)19-10-13-6-4-5-7-14(13)15(11-19)17(20)21/h4-7,12,15-16H,8-11H2,1-3H3,(H,20,21)
InChIKeyUMNLBRRQGYWKLK-UHFFFAOYSA-N
XLogP3.50
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-methylcyclohexyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260874
2-(1-azabicyclo[3.2.1]octan-4-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 105366203
2-(3-propan-2-ylcyclobutyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 103565190
2-(3-methoxycyclohexyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260472
2-(thiolan-3-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260873
2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260613
2-(2-methylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65263301
(4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 96968919
2-(oxan-3-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260731
2-(1-cyanoethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260527
2-(2-methyl-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65262900
2-methyl-1,3,4,5-tetrahydro-2-benzazepine-5-carboxylic acid
CID 130118823

Frequently Asked Questions

What is the IUPAC name of 2-(2,4,4-trimethylcyclopentyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The IUPAC name of 2-(2,4,4-trimethylcyclopentyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (CID 106664262) is 2-(2,4,4-trimethylcyclopentyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(2,4,4-trimethylcyclopentyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The canonical SMILES for 2-(2,4,4-trimethylcyclopentyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is CC1CC(C)(C)CC1N1Cc2ccccc2C(C(=O)O)C1.
What is the InChIKey of 2-(2,4,4-trimethylcyclopentyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The InChIKey is UMNLBRRQGYWKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-12-8-18(2,3)9-16(12)19-10-13-6-4-5-7-14(13)15(11-19)17(20)21/h4-7,12,15-16H,8-11H2,1-3H3,(H,20,21).
What are the key properties of 2-(2,4,4-trimethylcyclopentyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
2-(2,4,4-trimethylcyclopentyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid has a molecular weight of 287.40 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,4-trimethylcyclopentyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 106664262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).