2,3,4,4a,5,6-hexahydro-1H-quinolino[3,2-c]quinolizine-5-carboxylic acid

C17H18N2O2 — CID 4798816

IUPAC2,3,4,4a,5,6-hexahydro-1H-quinolino[3,2-c]quinolizine-5-carboxylic acid
SMILESO=C(O)C1Cc2cc3ccccc3nc2N2CCCCC12
InChIInChI=1S/C17H18N2O2/c20-17(21)13-10-12-9-11-5-1-2-6-14(11)18-16(12)19-8-4-3-7-15(13)19/h1-2,5-6,9,13,15H,3-4,7-8,10H2,(H,20,21)
InChIKeyNIFCFCFKZMRKDD-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.85
Rot. Bonds1

About 2,3,4,4a,5,6-hexahydro-1H-quinolino[3,2-c]quinolizine-5-carboxylic acid

2,3,4,4a,5,6-hexahydro-1H-quinolino[3,2-c]quinolizine-5-carboxylic acid (PubChem CID 4798816) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2,3,4,4a,5,6-hexahydro-1H-quinolino[3,2-c]quinolizine-5-carboxylic acid.

Molecular Properties

Compound Name2,3,4,4a,5,6-hexahydro-1H-quinolino[3,2-c]quinolizine-5-carboxylic acid
PubChem CID4798816
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name2,3,4,4a,5,6-hexahydro-1H-quinolino[3,2-c]quinolizine-5-carboxylic acid
SMILESO=C(O)C1Cc2cc3ccccc3nc2N2CCCCC12
InChIInChI=1S/C17H18N2O2/c20-17(21)13-10-12-9-11-5-1-2-6-14(11)18-16(12)19-8-4-3-7-15(13)19/h1-2,5-6,9,13,15H,3-4,7-8,10H2,(H,20,21)
InChIKeyNIFCFCFKZMRKDD-UHFFFAOYSA-N
XLogP2.85
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,5,6-hexahydro-1H-quinolino[3,2-c]quinolizine-5-carboxylic acid?
The IUPAC name of 2,3,4,4a,5,6-hexahydro-1H-quinolino[3,2-c]quinolizine-5-carboxylic acid (CID 4798816) is 2,3,4,4a,5,6-hexahydro-1H-quinolino[3,2-c]quinolizine-5-carboxylic acid.
What is the SMILES notation for 2,3,4,4a,5,6-hexahydro-1H-quinolino[3,2-c]quinolizine-5-carboxylic acid?
The canonical SMILES for 2,3,4,4a,5,6-hexahydro-1H-quinolino[3,2-c]quinolizine-5-carboxylic acid is O=C(O)C1Cc2cc3ccccc3nc2N2CCCCC12.
What is the InChIKey of 2,3,4,4a,5,6-hexahydro-1H-quinolino[3,2-c]quinolizine-5-carboxylic acid?
The InChIKey is NIFCFCFKZMRKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c20-17(21)13-10-12-9-11-5-1-2-6-14(11)18-16(12)19-8-4-3-7-15(13)19/h1-2,5-6,9,13,15H,3-4,7-8,10H2,(H,20,21).
What are the key properties of 2,3,4,4a,5,6-hexahydro-1H-quinolino[3,2-c]quinolizine-5-carboxylic acid?
2,3,4,4a,5,6-hexahydro-1H-quinolino[3,2-c]quinolizine-5-carboxylic acid has a molecular weight of 282.34 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,5,6-hexahydro-1H-quinolino[3,2-c]quinolizine-5-carboxylic acid is sourced from PubChem (CID 4798816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).