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

C18H25NO2 — CID 65061441

IUPAC2-(3,3-dimethylcyclohexyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCC1(C)CCCC(N2Cc3ccccc3CC2C(=O)O)C1
InChIInChI=1S/C18H25NO2/c1-18(2)9-5-8-15(11-18)19-12-14-7-4-3-6-13(14)10-16(19)17(20)21/h3-4,6-7,15-16H,5,8-12H2,1-2H3,(H,20,21)
InChIKeyIMMNHGINYUHWLT-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.47
Rot. Bonds2

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

2-(3,3-dimethylcyclohexyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 65061441) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 2-(3,3-dimethylcyclohexyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(3,3-dimethylcyclohexyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID65061441
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name2-(3,3-dimethylcyclohexyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCC1(C)CCCC(N2Cc3ccccc3CC2C(=O)O)C1
InChIInChI=1S/C18H25NO2/c1-18(2)9-5-8-15(11-18)19-12-14-7-4-3-6-13(14)10-16(19)17(20)21/h3-4,6-7,15-16H,5,8-12H2,1-2H3,(H,20,21)
InChIKeyIMMNHGINYUHWLT-UHFFFAOYSA-N
XLogP3.47
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 ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-ethylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 65061491
2-(thiolan-3-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 65061683
2-(2-methyloxan-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 65061926
(3S)-2-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 148549324
(3R)-2-(1-aminocyclobutanecarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 81172948
(3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 7446755
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
7,7-dimethyl-5,5a,6,8,9,10,10a,11-octahydrocyclohepta[b]naphthalene
CID 144542700
(3R)-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 51440812
(3R)-2-cyclopentylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 105360691
(3S)-2-[(2R)-2-methylsulfanylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124690066
2-(spiro[2.2]pentane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 122107356

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylcyclohexyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(3,3-dimethylcyclohexyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 65061441) is 2-(3,3-dimethylcyclohexyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(3,3-dimethylcyclohexyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(3,3-dimethylcyclohexyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CC1(C)CCCC(N2Cc3ccccc3CC2C(=O)O)C1.
What is the InChIKey of 2-(3,3-dimethylcyclohexyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is IMMNHGINYUHWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-18(2)9-5-8-15(11-18)19-12-14-7-4-3-6-13(14)10-16(19)17(20)21/h3-4,6-7,15-16H,5,8-12H2,1-2H3,(H,20,21).
What are the key properties of 2-(3,3-dimethylcyclohexyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-(3,3-dimethylcyclohexyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 287.40 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylcyclohexyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 65061441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).