1-[(1R,5S)-9-[(3R,5S,7R)-1,7-dimethyl-3-bicyclo[3.2.1]octanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(6-oxo-1H-pyridin-2-yl)quinoxalin-2-one;molecular hydrogen

C31H40N4O2 — CID 144564483

IUPAC1-[(1R,5S)-9-[(3R,5S,7R)-1,7-dimethyl-3-bicyclo[3.2.1]octanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(6-oxo-1H-pyridin-2-yl)quinoxalin-2-one;molecular hydrogen
SMILESC[C@@H]1C[C@@H]2C[C@@H](N3[C@@H]4CCC[C@H]3CC(n3c(=O)c(-c5cccc(=O)[nH]5)nc5ccccc53)C4)CC1(C)C2.[H][H]
InChIInChI=1S/C31H38N4O2.H2/c1-19-13-20-14-24(18-31(19,2)17-20)34-21-7-5-8-22(34)16-23(15-21)35-27-11-4-3-9-25(27)33-29(30(35)37)26-10-6-12-28(36)32-26;/h3-4,6,9-12,19-24H,5,7-8,13-18H2,1-2H3,(H,32,36);1H/t19-,20-,21-,22+,23?,24-,31?;/m1./s1
InChIKeyVEYDLTBLAOTEPA-ZPLXHAMASA-N
MW500.69 g/mol
LogP5.77
Rot. Bonds3

About 1-[(1R,5S)-9-[(3R,5S,7R)-1,7-dimethyl-3-bicyclo[3.2.1]octanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(6-oxo-1H-pyridin-2-yl)quinoxalin-2-one;molecular hydrogen

1-[(1R,5S)-9-[(3R,5S,7R)-1,7-dimethyl-3-bicyclo[3.2.1]octanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(6-oxo-1H-pyridin-2-yl)quinoxalin-2-one;molecular hydrogen (PubChem CID 144564483) has the molecular formula C31H40N4O2 and a molecular weight of 500.69 g/mol. Its IUPAC name is 1-[(1R,5S)-9-[(3R,5S,7R)-1,7-dimethyl-3-bicyclo[3.2.1]octanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(6-oxo-1H-pyridin-2-yl)quinoxalin-2-one;molecular hydrogen.

Molecular Properties

Compound Name1-[(1R,5S)-9-[(3R,5S,7R)-1,7-dimethyl-3-bicyclo[3.2.1]octanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(6-oxo-1H-pyridin-2-yl)quinoxalin-2-one;molecular hydrogen
PubChem CID144564483
Molecular FormulaC31H40N4O2
Molecular Weight500.69 g/mol
Exact Mass500.32
IUPAC Name1-[(1R,5S)-9-[(3R,5S,7R)-1,7-dimethyl-3-bicyclo[3.2.1]octanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(6-oxo-1H-pyridin-2-yl)quinoxalin-2-one;molecular hydrogen
SMILESC[C@@H]1C[C@@H]2C[C@@H](N3[C@@H]4CCC[C@H]3CC(n3c(=O)c(-c5cccc(=O)[nH]5)nc5ccccc53)C4)CC1(C)C2.[H][H]
InChIInChI=1S/C31H38N4O2.H2/c1-19-13-20-14-24(18-31(19,2)17-20)34-21-7-5-8-22(34)16-23(15-21)35-27-11-4-3-9-25(27)33-29(30(35)37)26-10-6-12-28(36)32-26;/h3-4,6,9-12,19-24H,5,7-8,13-18H2,1-2H3,(H,32,36);1H/t19-,20-,21-,22+,23?,24-,31?;/m1./s1
InChIKeyVEYDLTBLAOTEPA-ZPLXHAMASA-N
XLogP5.77
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.69
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(1R,5S)-9-[(3R,5S,7R)-1,7-dimethyl-3-bicyclo[3.2.1]octanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(6-oxo-1H-pyridin-2-yl)quinoxalin-2-one;molecular hydrogen with MolForge

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Related Compounds

1-[8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(6-oxo-1H-pyridin-2-yl)quinoxalin-2-one
CID 123165896
1-(9-azabicyclo[3.3.1]nonan-3-yl)-3-(6-oxo-1H-pyridin-2-yl)quinoxalin-2-one;bicyclo[3.3.1]nonane
CID 144564543
1-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(6-oxo-1H-pyrazin-2-yl)quinoxalin-2-one
CID 118242030
1-[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(6-oxo-1H-pyrazin-2-yl)quinoxalin-2-one;bicyclo[3.3.1]nonane;molecular hydrogen
CID 144564407
2-[4-[(1R,5S)-9-[(1S,3S,5R,7S,9R)-9-methyl-5-tricyclo[5.2.1.03,9]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-1,2,4-triazine-3,5-dione
CID 154939888
2-[3-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-5-oxo-1H-1,2,4-triazol-4-yl]acetic acid
CID 118242069
1-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(5-fluoro-2-methoxy-3-pyridinyl)quinoxalin-2-one
CID 123619801
methyl 2-[4-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetate
CID 140646019
5-methoxy-1-[4-[(1S,5R)-9-[(1S,3R,5R,6S)-6-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]pyrimidine-2,4-dione
CID 154939935
ethyl 2-[4-[(1R,5S)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetate
CID 90264732
2-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]ethylphosphonic acid
CID 126704612
ethyl 2-[4-[(1R,5S)-9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetate
CID 90264723

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-9-[(3R,5S,7R)-1,7-dimethyl-3-bicyclo[3.2.1]octanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(6-oxo-1H-pyridin-2-yl)quinoxalin-2-one;molecular hydrogen?
The IUPAC name of 1-[(1R,5S)-9-[(3R,5S,7R)-1,7-dimethyl-3-bicyclo[3.2.1]octanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(6-oxo-1H-pyridin-2-yl)quinoxalin-2-one;molecular hydrogen (CID 144564483) is 1-[(1R,5S)-9-[(3R,5S,7R)-1,7-dimethyl-3-bicyclo[3.2.1]octanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(6-oxo-1H-pyridin-2-yl)quinoxalin-2-one;molecular hydrogen.
What is the SMILES notation for 1-[(1R,5S)-9-[(3R,5S,7R)-1,7-dimethyl-3-bicyclo[3.2.1]octanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(6-oxo-1H-pyridin-2-yl)quinoxalin-2-one;molecular hydrogen?
The canonical SMILES for 1-[(1R,5S)-9-[(3R,5S,7R)-1,7-dimethyl-3-bicyclo[3.2.1]octanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(6-oxo-1H-pyridin-2-yl)quinoxalin-2-one;molecular hydrogen is C[C@@H]1C[C@@H]2C[C@@H](N3[C@@H]4CCC[C@H]3CC(n3c(=O)c(-c5cccc(=O)[nH]5)nc5ccccc53)C4)CC1(C)C2.[H][H].
What is the InChIKey of 1-[(1R,5S)-9-[(3R,5S,7R)-1,7-dimethyl-3-bicyclo[3.2.1]octanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(6-oxo-1H-pyridin-2-yl)quinoxalin-2-one;molecular hydrogen?
The InChIKey is VEYDLTBLAOTEPA-ZPLXHAMASA-N. The full InChI is InChI=1S/C31H38N4O2.H2/c1-19-13-20-14-24(18-31(19,2)17-20)34-21-7-5-8-22(34)16-23(15-21)35-27-11-4-3-9-25(27)33-29(30(35)37)26-10-6-12-28(36)32-26;/h3-4,6,9-12,19-24H,5,7-8,13-18H2,1-2H3,(H,32,36);1H/t19-,20-,21-,22+,23?,24-,31?;/m1./s1.
What are the key properties of 1-[(1R,5S)-9-[(3R,5S,7R)-1,7-dimethyl-3-bicyclo[3.2.1]octanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(6-oxo-1H-pyridin-2-yl)quinoxalin-2-one;molecular hydrogen?
1-[(1R,5S)-9-[(3R,5S,7R)-1,7-dimethyl-3-bicyclo[3.2.1]octanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(6-oxo-1H-pyridin-2-yl)quinoxalin-2-one;molecular hydrogen has a molecular weight of 500.69 g/mol, XLogP of 5.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-9-[(3R,5S,7R)-1,7-dimethyl-3-bicyclo[3.2.1]octanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(6-oxo-1H-pyridin-2-yl)quinoxalin-2-one;molecular hydrogen is sourced from PubChem (CID 144564483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).