2-[4-[(1S,2S,5R,7R)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-2-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-1,2,4-triazine-3,5-dione

C29H36N6O4 — CID 154939885

IUPAC2-[4-[(1S,2S,5R,7R)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-2-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-1,2,4-triazine-3,5-dione
SMILESC[C@@H]1OC[C@H]2C[C@@H](n3c(=O)c(-n4ncc(=O)[nH]c4=O)nc4ccccc43)C[C@@H]1N2C1C[C@H]2CCCC[C@@H](C1)C2
InChIInChI=1S/C29H36N6O4/c1-17-25-14-21(13-22(16-39-17)33(25)20-11-18-6-2-3-7-19(10-18)12-20)34-24-9-5-4-8-23(24)31-27(28(34)37)35-29(38)32-26(36)15-30-35/h4-5,8-9,15,17-22,25H,2-3,6-7,10-14,16H2,1H3,(H,32,36,38)/t17-,18-,19+,20?,21+,22+,25-/m0/s1
InChIKeyHHKKDSQYRGGRJS-MPBWTWPFSA-N
MW532.65 g/mol
LogP2.78
Rot. Bonds3

About 2-[4-[(1S,2S,5R,7R)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-2-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-1,2,4-triazine-3,5-dione

2-[4-[(1S,2S,5R,7R)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-2-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-1,2,4-triazine-3,5-dione (PubChem CID 154939885) has the molecular formula C29H36N6O4 and a molecular weight of 532.65 g/mol. Its IUPAC name is 2-[4-[(1S,2S,5R,7R)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-2-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[4-[(1S,2S,5R,7R)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-2-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-1,2,4-triazine-3,5-dione
PubChem CID154939885
Molecular FormulaC29H36N6O4
Molecular Weight532.65 g/mol
Exact Mass532.28
IUPAC Name2-[4-[(1S,2S,5R,7R)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-2-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-1,2,4-triazine-3,5-dione
SMILESC[C@@H]1OC[C@H]2C[C@@H](n3c(=O)c(-n4ncc(=O)[nH]c4=O)nc4ccccc43)C[C@@H]1N2C1C[C@H]2CCCC[C@@H](C1)C2
InChIInChI=1S/C29H36N6O4/c1-17-25-14-21(13-22(16-39-17)33(25)20-11-18-6-2-3-7-19(10-18)12-20)34-24-9-5-4-8-23(24)31-27(28(34)37)35-29(38)32-26(36)15-30-35/h4-5,8-9,15,17-22,25H,2-3,6-7,10-14,16H2,1H3,(H,32,36,38)/t17-,18-,19+,20?,21+,22+,25-/m0/s1
InChIKeyHHKKDSQYRGGRJS-MPBWTWPFSA-N
XLogP2.78
TPSA115.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.65
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[4-[(1S,2S,5R,7R)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-2-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-1,2,4-triazine-3,5-dione with MolForge

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Launch Full Analysis

Related Compounds

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
1-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-chloroquinoxalin-2-one;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]-1,2,4-triazine-3,5-dione;methane;2H-1,2,4-triazine-3,5-dione
CID 159480210
2-[4-[8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-4-methyl-1,2,4-triazine-3,5-dione
CID 123900991
2-[4-[(1R,5S)-8-[(2R)-1-[(1S,3R)-3-methylcycloheptyl]propan-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-1,2,4-triazine-3,5-dione
CID 144564332
(2S)-1-[4-[(1R,2R,5S,7S)-2-methyl-9-[(1S,3S,5R,7S)-9-methyl-5-tricyclo[5.2.1.03,9]decanyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid
CID 149426355
1-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(5-oxo-4H-1,2,4-triazol-1-yl)quinoxalin-2-one
CID 163723507
(2S)-1-[4-[(1R,3S,5R,6S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-6-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]azetidine-2-carboxylic acid
CID 152923093
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-[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
(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
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
(2Z)-2-[4-[(1S,5R)-9-(8-bicyclo[4.3.1]decanyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-2-methoxyiminoacetic acid
CID 90255493

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1S,2S,5R,7R)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-2-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[4-[(1S,2S,5R,7R)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-2-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-1,2,4-triazine-3,5-dione (CID 154939885) is 2-[4-[(1S,2S,5R,7R)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-2-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[4-[(1S,2S,5R,7R)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-2-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[4-[(1S,2S,5R,7R)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-2-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-1,2,4-triazine-3,5-dione is C[C@@H]1OC[C@H]2C[C@@H](n3c(=O)c(-n4ncc(=O)[nH]c4=O)nc4ccccc43)C[C@@H]1N2C1C[C@H]2CCCC[C@@H](C1)C2.
What is the InChIKey of 2-[4-[(1S,2S,5R,7R)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-2-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-1,2,4-triazine-3,5-dione?
The InChIKey is HHKKDSQYRGGRJS-MPBWTWPFSA-N. The full InChI is InChI=1S/C29H36N6O4/c1-17-25-14-21(13-22(16-39-17)33(25)20-11-18-6-2-3-7-19(10-18)12-20)34-24-9-5-4-8-23(24)31-27(28(34)37)35-29(38)32-26(36)15-30-35/h4-5,8-9,15,17-22,25H,2-3,6-7,10-14,16H2,1H3,(H,32,36,38)/t17-,18-,19+,20?,21+,22+,25-/m0/s1.
What are the key properties of 2-[4-[(1S,2S,5R,7R)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-2-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-1,2,4-triazine-3,5-dione?
2-[4-[(1S,2S,5R,7R)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-2-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-1,2,4-triazine-3,5-dione has a molecular weight of 532.65 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1S,2S,5R,7R)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-2-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-3-oxoquinoxalin-2-yl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 154939885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).