2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid

C17H22N2O2 — CID 115562370

IUPAC2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2c(nc1N1CC3CCCC3C1)CCCC2
InChIInChI=1S/C17H22N2O2/c20-17(21)14-8-11-4-1-2-7-15(11)18-16(14)19-9-12-5-3-6-13(12)10-19/h8,12-13H,1-7,9-10H2,(H,20,21)
InChIKeyZHQAYZNNRFCYPL-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.89
Rot. Bonds2

About 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid

2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid (PubChem CID 115562370) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid
PubChem CID115562370
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2c(nc1N1CC3CCCC3C1)CCCC2
InChIInChI=1S/C17H22N2O2/c20-17(21)14-8-11-4-1-2-7-15(11)18-16(14)19-9-12-5-3-6-13(12)10-19/h8,12-13H,1-7,9-10H2,(H,20,21)
InChIKeyZHQAYZNNRFCYPL-UHFFFAOYSA-N
XLogP2.89
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbothioamide
CID 115559948
2-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
CID 70765515
2-(2,6-dimethylmorpholin-4-yl)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid
CID 62703000
2-(4-methoxypiperidin-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
CID 62702679
2-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
CID 86283103
2-(4-cyclopropylpiperazin-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
CID 62703221
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carboxamide
CID 66212034
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 115559868
2-[(3S)-3-(1H-imidazol-2-yl)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
CID 97268730
2-(2-methylpyrrolidin-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
CID 62711881
2-(4-propan-2-ylpiperazin-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
CID 62703356
2-[(4R,5R)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
CID 164689522

Frequently Asked Questions

What is the IUPAC name of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid?
The IUPAC name of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid (CID 115562370) is 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid?
The canonical SMILES for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid is O=C(O)c1cc2c(nc1N1CC3CCCC3C1)CCCC2.
What is the InChIKey of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid?
The InChIKey is ZHQAYZNNRFCYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c20-17(21)14-8-11-4-1-2-7-15(11)18-16(14)19-9-12-5-3-6-13(12)10-19/h8,12-13H,1-7,9-10H2,(H,20,21).
What are the key properties of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid?
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid has a molecular weight of 286.38 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid is sourced from PubChem (CID 115562370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).