4-[(1R,5S)-9-(4,4-dimethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid

C25H33N3O3 — CID 59450964

IUPAC4-[(1R,5S)-9-(4,4-dimethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid
SMILESCC1(C)CCC(N2[C@@H]3CCC[C@H]2CC(n2c(=O)c(C(=O)O)nc4ccccc42)C3)CC1
InChIInChI=1S/C25H33N3O3/c1-25(2)12-10-16(11-13-25)27-17-6-5-7-18(27)15-19(14-17)28-21-9-4-3-8-20(21)26-22(23(28)29)24(30)31/h3-4,8-9,16-19H,5-7,10-15H2,1-2H3,(H,30,31)/t17-,18+,19?
InChIKeyKOCOLFJFOIBZDE-DFNIBXOVSA-N
MW423.56 g/mol
LogP4.62
Rot. Bonds3

About 4-[(1R,5S)-9-(4,4-dimethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid

4-[(1R,5S)-9-(4,4-dimethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid (PubChem CID 59450964) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is 4-[(1R,5S)-9-(4,4-dimethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid.

Molecular Properties

Compound Name4-[(1R,5S)-9-(4,4-dimethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid
PubChem CID59450964
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name4-[(1R,5S)-9-(4,4-dimethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid
SMILESCC1(C)CCC(N2[C@@H]3CCC[C@H]2CC(n2c(=O)c(C(=O)O)nc4ccccc42)C3)CC1
InChIInChI=1S/C25H33N3O3/c1-25(2)12-10-16(11-13-25)27-17-6-5-7-18(27)15-19(14-17)28-21-9-4-3-8-20(21)26-22(23(28)29)24(30)31/h3-4,8-9,16-19H,5-7,10-15H2,1-2H3,(H,30,31)/t17-,18+,19?
InChIKeyKOCOLFJFOIBZDE-DFNIBXOVSA-N
XLogP4.62
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,5S)-9-(4,4-dimethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid?
The IUPAC name of 4-[(1R,5S)-9-(4,4-dimethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid (CID 59450964) is 4-[(1R,5S)-9-(4,4-dimethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid.
What is the SMILES notation for 4-[(1R,5S)-9-(4,4-dimethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid?
The canonical SMILES for 4-[(1R,5S)-9-(4,4-dimethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid is CC1(C)CCC(N2[C@@H]3CCC[C@H]2CC(n2c(=O)c(C(=O)O)nc4ccccc42)C3)CC1.
What is the InChIKey of 4-[(1R,5S)-9-(4,4-dimethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid?
The InChIKey is KOCOLFJFOIBZDE-DFNIBXOVSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-25(2)12-10-16(11-13-25)27-17-6-5-7-18(27)15-19(14-17)28-21-9-4-3-8-20(21)26-22(23(28)29)24(30)31/h3-4,8-9,16-19H,5-7,10-15H2,1-2H3,(H,30,31)/t17-,18+,19?.
What are the key properties of 4-[(1R,5S)-9-(4,4-dimethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid?
4-[(1R,5S)-9-(4,4-dimethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid has a molecular weight of 423.56 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,5S)-9-(4,4-dimethylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid is sourced from PubChem (CID 59450964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).