2,3,4,4a,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-cyclopenta[f]quinoxaline-8-carboxylic acid

C12H20N2O2 — CID 54049021

IUPAC2,3,4,4a,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-cyclopenta[f]quinoxaline-8-carboxylic acid
SMILESO=C(O)C1CC2CCC3NCCNC3C2C1
InChIInChI=1S/C12H20N2O2/c15-12(16)8-5-7-1-2-10-11(9(7)6-8)14-4-3-13-10/h7-11,13-14H,1-6H2,(H,15,16)
InChIKeyPTKNOBRACLQNFO-UHFFFAOYSA-N
MW224.30 g/mol
LogP0.44
Rot. Bonds1

About 2,3,4,4a,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-cyclopenta[f]quinoxaline-8-carboxylic acid

2,3,4,4a,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-cyclopenta[f]quinoxaline-8-carboxylic acid (PubChem CID 54049021) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2,3,4,4a,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-cyclopenta[f]quinoxaline-8-carboxylic acid.

Molecular Properties

Compound Name2,3,4,4a,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-cyclopenta[f]quinoxaline-8-carboxylic acid
PubChem CID54049021
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name2,3,4,4a,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-cyclopenta[f]quinoxaline-8-carboxylic acid
SMILESO=C(O)C1CC2CCC3NCCNC3C2C1
InChIInChI=1S/C12H20N2O2/c15-12(16)8-5-7-1-2-10-11(9(7)6-8)14-4-3-13-10/h7-11,13-14H,1-6H2,(H,15,16)
InChIKeyPTKNOBRACLQNFO-UHFFFAOYSA-N
XLogP0.44
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2,3,4,4a,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-cyclopenta[f]quinoxaline-8-carboxylic acid with MolForge

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Related Compounds

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bicyclo[4.1.0]heptane-3-carboxylic acid
CID 13203182
8-(aminomethyl)bicyclo[3.2.1]octane-3-carboxylic acid
CID 115016482
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CID 68564317
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(4aR,7R,8R,8aS)-8-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-7-carboxylic acid
CID 124709454
2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[3,4-b]pyridine-3-carboxylic acid
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3-methylcyclobutane-1-carboxylic acid
CID 3044406

Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-cyclopenta[f]quinoxaline-8-carboxylic acid?
The IUPAC name of 2,3,4,4a,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-cyclopenta[f]quinoxaline-8-carboxylic acid (CID 54049021) is 2,3,4,4a,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-cyclopenta[f]quinoxaline-8-carboxylic acid.
What is the SMILES notation for 2,3,4,4a,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-cyclopenta[f]quinoxaline-8-carboxylic acid?
The canonical SMILES for 2,3,4,4a,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-cyclopenta[f]quinoxaline-8-carboxylic acid is O=C(O)C1CC2CCC3NCCNC3C2C1.
What is the InChIKey of 2,3,4,4a,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-cyclopenta[f]quinoxaline-8-carboxylic acid?
The InChIKey is PTKNOBRACLQNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c15-12(16)8-5-7-1-2-10-11(9(7)6-8)14-4-3-13-10/h7-11,13-14H,1-6H2,(H,15,16).
What are the key properties of 2,3,4,4a,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-cyclopenta[f]quinoxaline-8-carboxylic acid?
2,3,4,4a,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-cyclopenta[f]quinoxaline-8-carboxylic acid has a molecular weight of 224.30 g/mol, XLogP of 0.44, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-cyclopenta[f]quinoxaline-8-carboxylic acid is sourced from PubChem (CID 54049021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).