2-(1-azabicyclo[3.2.1]octan-4-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid

C17H22N2O2 — CID 105366203

IUPAC2-(1-azabicyclo[3.2.1]octan-4-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESO=C(O)C1CN(C2CCN3CCC2C3)Cc2ccccc21
InChIInChI=1S/C17H22N2O2/c20-17(21)15-11-19(10-12-3-1-2-4-14(12)15)16-6-8-18-7-5-13(16)9-18/h1-4,13,15-16H,5-11H2,(H,20,21)
InChIKeyPFVMVGQBNWISAT-UHFFFAOYSA-N
MW286.37 g/mol
LogP1.76
Rot. Bonds2

About 2-(1-azabicyclo[3.2.1]octan-4-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid

2-(1-azabicyclo[3.2.1]octan-4-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (PubChem CID 105366203) has the molecular formula C17H22N2O2 and a molecular weight of 286.37 g/mol. Its IUPAC name is 2-(1-azabicyclo[3.2.1]octan-4-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(1-azabicyclo[3.2.1]octan-4-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
PubChem CID105366203
Molecular FormulaC17H22N2O2
Molecular Weight286.37 g/mol
Exact Mass286.17
IUPAC Name2-(1-azabicyclo[3.2.1]octan-4-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESO=C(O)C1CN(C2CCN3CCC2C3)Cc2ccccc21
InChIInChI=1S/C17H22N2O2/c20-17(21)15-11-19(10-12-3-1-2-4-14(12)15)16-6-8-18-7-5-13(16)9-18/h1-4,13,15-16H,5-11H2,(H,20,21)
InChIKeyPFVMVGQBNWISAT-UHFFFAOYSA-N
XLogP1.76
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(1-azabicyclo[3.2.1]octan-4-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid with MolForge

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Related Compounds

2-(2-methylcyclohexyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260874
2-(2,4,4-trimethylcyclopentyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 106664262
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-(3-propan-2-ylcyclobutyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 103565190
2-(oxan-3-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260731
2-methyl-1,3,4,5-tetrahydro-2-benzazepine-5-carboxylic acid
CID 130118823
2-(3-methoxycyclohexyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260472
2-(2-methylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65263301
2-(1H-pyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65263251
2-(2-cyclobutylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 103932735
2-(2-cyclopropylquinoline-4-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 120534067

Frequently Asked Questions

What is the IUPAC name of 2-(1-azabicyclo[3.2.1]octan-4-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The IUPAC name of 2-(1-azabicyclo[3.2.1]octan-4-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (CID 105366203) is 2-(1-azabicyclo[3.2.1]octan-4-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(1-azabicyclo[3.2.1]octan-4-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The canonical SMILES for 2-(1-azabicyclo[3.2.1]octan-4-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is O=C(O)C1CN(C2CCN3CCC2C3)Cc2ccccc21.
What is the InChIKey of 2-(1-azabicyclo[3.2.1]octan-4-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The InChIKey is PFVMVGQBNWISAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c20-17(21)15-11-19(10-12-3-1-2-4-14(12)15)16-6-8-18-7-5-13(16)9-18/h1-4,13,15-16H,5-11H2,(H,20,21).
What are the key properties of 2-(1-azabicyclo[3.2.1]octan-4-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
2-(1-azabicyclo[3.2.1]octan-4-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid has a molecular weight of 286.37 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-azabicyclo[3.2.1]octan-4-yl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 105366203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).