1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)isoquinoline-3-carboxylic acid

C17H18N2O2 — CID 115560176

IUPAC1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)isoquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2ccccc2c(N2CC3CCCC3C2)n1
InChIInChI=1S/C17H18N2O2/c20-17(21)15-8-11-4-1-2-7-14(11)16(18-15)19-9-12-5-3-6-13(12)10-19/h1-2,4,7-8,12-13H,3,5-6,9-10H2,(H,20,21)
InChIKeyNQKLCFVOJYTDJQ-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.17
Rot. Bonds2

About 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)isoquinoline-3-carboxylic acid

1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)isoquinoline-3-carboxylic acid (PubChem CID 115560176) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)isoquinoline-3-carboxylic acid
PubChem CID115560176
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)isoquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2ccccc2c(N2CC3CCCC3C2)n1
InChIInChI=1S/C17H18N2O2/c20-17(21)15-8-11-4-1-2-7-14(11)16(18-15)19-9-12-5-3-6-13(12)10-19/h1-2,4,7-8,12-13H,3,5-6,9-10H2,(H,20,21)
InChIKeyNQKLCFVOJYTDJQ-UHFFFAOYSA-N
XLogP3.17
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)isoquinoline-3-carboxylic acid with MolForge

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Related Compounds

1-pyrrolidin-1-ylisoquinoline-3-carboxylic acid
CID 43343329
1-(4-hydroxypiperidin-1-yl)isoquinoline-3-carboxylic acid
CID 43343423
1-(3-aminopiperidin-1-yl)isoquinoline-3-carboxylic acid
CID 61404040
1-(4-ethylpiperidin-1-yl)isoquinoline-3-carboxylic acid
CID 61421652
1-(4-methyl-1,4-diazepan-1-yl)isoquinoline-3-carboxylic acid
CID 43343434
1-(2-methylpyrrolidin-1-yl)isoquinoline-3-carboxylic acid
CID 54882410
1-[2-(hydroxymethyl)piperidin-1-yl]isoquinoline-3-carboxylic acid
CID 61407165
1-(3-ethylmorpholin-4-yl)isoquinoline-3-carboxylic acid
CID 43613541
1-[(3-methylcyclohexyl)amino]isoquinoline-3-carboxylic acid
CID 43370641
1-(1-chloroisoquinoline-3-carbonyl)pyrrolidin-2-one
CID 61215483
6-(3-cyclopropylpiperidin-1-yl)pyridine-2-carboxylic acid
CID 122057511
1-[cyclobutylmethyl(ethyl)amino]isoquinoline-3-carboxylic acid
CID 107399143

Frequently Asked Questions

What is the IUPAC name of 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)isoquinoline-3-carboxylic acid?
The IUPAC name of 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)isoquinoline-3-carboxylic acid (CID 115560176) is 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)isoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)isoquinoline-3-carboxylic acid?
The canonical SMILES for 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)isoquinoline-3-carboxylic acid is O=C(O)c1cc2ccccc2c(N2CC3CCCC3C2)n1.
What is the InChIKey of 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)isoquinoline-3-carboxylic acid?
The InChIKey is NQKLCFVOJYTDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c20-17(21)15-8-11-4-1-2-7-14(11)16(18-15)19-9-12-5-3-6-13(12)10-19/h1-2,4,7-8,12-13H,3,5-6,9-10H2,(H,20,21).
What are the key properties of 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)isoquinoline-3-carboxylic acid?
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)isoquinoline-3-carboxylic acid has a molecular weight of 282.34 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)isoquinoline-3-carboxylic acid is sourced from PubChem (CID 115560176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).