(2S)-1-[4-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid

C30H40N4O3 — CID 71566726

IUPAC(2S)-1-[4-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCN1c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C2C[C@H]3CCCC[C@@H](C2)C3)c1=O
InChIInChI=1S/C30H40N4O3/c35-29-28(32-13-12-27(32)30(36)37)31-25-10-3-4-11-26(25)34(29)24-17-21-8-5-9-22(18-24)33(21)23-15-19-6-1-2-7-20(14-19)16-23/h3-4,10-11,19-24,27H,1-2,5-9,12-18H2,(H,36,37)/t19-,20+,21-,22+,23?,24?,27-/m0/s1
InChIKeyZELGCSSWSLNFRN-WUACQRDUSA-N
MW504.68 g/mol
LogP4.98
Rot. Bonds4

About (2S)-1-[4-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid

(2S)-1-[4-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid (PubChem CID 71566726) has the molecular formula C30H40N4O3 and a molecular weight of 504.68 g/mol. Its IUPAC name is (2S)-1-[4-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[4-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid
PubChem CID71566726
Molecular FormulaC30H40N4O3
Molecular Weight504.68 g/mol
Exact Mass504.31
IUPAC Name(2S)-1-[4-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCN1c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C2C[C@H]3CCCC[C@@H](C2)C3)c1=O
InChIInChI=1S/C30H40N4O3/c35-29-28(32-13-12-27(32)30(36)37)31-25-10-3-4-11-26(25)34(29)24-17-21-8-5-9-22(18-24)33(21)23-15-19-6-1-2-7-20(14-19)16-23/h3-4,10-11,19-24,27H,1-2,5-9,12-18H2,(H,36,37)/t19-,20+,21-,22+,23?,24?,27-/m0/s1
InChIKeyZELGCSSWSLNFRN-WUACQRDUSA-N
XLogP4.98
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.68
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[4-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[4-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid (CID 71566726) is (2S)-1-[4-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[4-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[4-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid is O=C(O)[C@@H]1CCN1c1nc2ccccc2n(C2C[C@H]3CCC[C@@H](C2)N3C2C[C@H]3CCCC[C@@H](C2)C3)c1=O.
What is the InChIKey of (2S)-1-[4-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid?
The InChIKey is ZELGCSSWSLNFRN-WUACQRDUSA-N. The full InChI is InChI=1S/C30H40N4O3/c35-29-28(32-13-12-27(32)30(36)37)31-25-10-3-4-11-26(25)34(29)24-17-21-8-5-9-22(18-24)33(21)23-15-19-6-1-2-7-20(14-19)16-23/h3-4,10-11,19-24,27H,1-2,5-9,12-18H2,(H,36,37)/t19-,20+,21-,22+,23?,24?,27-/m0/s1.
What are the key properties of (2S)-1-[4-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid?
(2S)-1-[4-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid has a molecular weight of 504.68 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid is sourced from PubChem (CID 71566726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).