4-[(1R,5S)-9-[(1S,5R)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid

C27H35N3O3 — CID 58358709

IUPAC4-[(1R,5S)-9-[(1S,5R)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid
SMILESCC1C[C@@H]2CC(N3[C@@H]4CCC[C@H]3CC(n3c(=O)c(C(=O)O)nc5ccccc53)C4)C[C@H](C1)C2
InChIInChI=1S/C27H35N3O3/c1-16-9-17-11-18(10-16)13-21(12-17)29-19-5-4-6-20(29)15-22(14-19)30-24-8-3-2-7-23(24)28-25(26(30)31)27(32)33/h2-3,7-8,16-22H,4-6,9-15H2,1H3,(H,32,33)/t16?,17-,18+,19-,20+,21?,22?
InChIKeyOWAGGONYNCKXDC-KVLBRWNKSA-N
MW449.60 g/mol
LogP4.87
Rot. Bonds3

About 4-[(1R,5S)-9-[(1S,5R)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid

4-[(1R,5S)-9-[(1S,5R)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid (PubChem CID 58358709) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is 4-[(1R,5S)-9-[(1S,5R)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid.

Molecular Properties

Compound Name4-[(1R,5S)-9-[(1S,5R)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid
PubChem CID58358709
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name4-[(1R,5S)-9-[(1S,5R)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid
SMILESCC1C[C@@H]2CC(N3[C@@H]4CCC[C@H]3CC(n3c(=O)c(C(=O)O)nc5ccccc53)C4)C[C@H](C1)C2
InChIInChI=1S/C27H35N3O3/c1-16-9-17-11-18(10-16)13-21(12-17)29-19-5-4-6-20(29)15-22(14-19)30-24-8-3-2-7-23(24)28-25(26(30)31)27(32)33/h2-3,7-8,16-22H,4-6,9-15H2,1H3,(H,32,33)/t16?,17-,18+,19-,20+,21?,22?
InChIKeyOWAGGONYNCKXDC-KVLBRWNKSA-N
XLogP4.87
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(1R,5S)-9-[(1S,5R)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,5S)-9-[(1S,5R)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid?
The IUPAC name of 4-[(1R,5S)-9-[(1S,5R)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid (CID 58358709) is 4-[(1R,5S)-9-[(1S,5R)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid.
What is the SMILES notation for 4-[(1R,5S)-9-[(1S,5R)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid?
The canonical SMILES for 4-[(1R,5S)-9-[(1S,5R)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid is CC1C[C@@H]2CC(N3[C@@H]4CCC[C@H]3CC(n3c(=O)c(C(=O)O)nc5ccccc53)C4)C[C@H](C1)C2.
What is the InChIKey of 4-[(1R,5S)-9-[(1S,5R)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid?
The InChIKey is OWAGGONYNCKXDC-KVLBRWNKSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-16-9-17-11-18(10-16)13-21(12-17)29-19-5-4-6-20(29)15-22(14-19)30-24-8-3-2-7-23(24)28-25(26(30)31)27(32)33/h2-3,7-8,16-22H,4-6,9-15H2,1H3,(H,32,33)/t16?,17-,18+,19-,20+,21?,22?.
What are the key properties of 4-[(1R,5S)-9-[(1S,5R)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid?
4-[(1R,5S)-9-[(1S,5R)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid has a molecular weight of 449.60 g/mol, XLogP of 4.87, 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-[(1S,5R)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid is sourced from PubChem (CID 58358709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).