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

C26H33N3O3 — CID 58358756

IUPAC4-[(1R,5S)-9-(1-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid
SMILESO=C(O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C23CCCC(CCC2)C3)c1=O
InChIInChI=1S/C26H33N3O3/c30-24-23(25(31)32)27-21-10-1-2-11-22(21)28(24)20-14-18-8-3-9-19(15-20)29(18)26-12-4-6-17(16-26)7-5-13-26/h1-2,10-11,17-20H,3-9,12-16H2,(H,31,32)/t17?,18-,19+,20?,26?
InChIKeyHQRWWKRMPLZJMJ-AQPNYGHOSA-N
MW435.57 g/mol
LogP4.77
Rot. Bonds3

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

4-[(1R,5S)-9-(1-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid (PubChem CID 58358756) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is 4-[(1R,5S)-9-(1-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-(1-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid
PubChem CID58358756
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name4-[(1R,5S)-9-(1-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid
SMILESO=C(O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C23CCCC(CCC2)C3)c1=O
InChIInChI=1S/C26H33N3O3/c30-24-23(25(31)32)27-21-10-1-2-11-22(21)28(24)20-14-18-8-3-9-19(15-20)29(18)26-12-4-6-17(16-26)7-5-13-26/h1-2,10-11,17-20H,3-9,12-16H2,(H,31,32)/t17?,18-,19+,20?,26?
InChIKeyHQRWWKRMPLZJMJ-AQPNYGHOSA-N
XLogP4.77
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 54.77
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-(1-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-(1-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid (CID 58358756) is 4-[(1R,5S)-9-(1-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-(1-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-(1-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid is O=C(O)c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C23CCCC(CCC2)C3)c1=O.
What is the InChIKey of 4-[(1R,5S)-9-(1-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid?
The InChIKey is HQRWWKRMPLZJMJ-AQPNYGHOSA-N. The full InChI is InChI=1S/C26H33N3O3/c30-24-23(25(31)32)27-21-10-1-2-11-22(21)28(24)20-14-18-8-3-9-19(15-20)29(18)26-12-4-6-17(16-26)7-5-13-26/h1-2,10-11,17-20H,3-9,12-16H2,(H,31,32)/t17?,18-,19+,20?,26?.
What are the key properties of 4-[(1R,5S)-9-(1-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid?
4-[(1R,5S)-9-(1-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid has a molecular weight of 435.57 g/mol, XLogP of 4.77, 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-(1-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylic acid is sourced from PubChem (CID 58358756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).