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

C60H85ClN12O6 — CID 159480210

IUPAC1-[(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
SMILESC.C.C.C.O=c1c(Cl)nc2ccccc2n1C1C[C@H]2CCC[C@@H](C1)N2C1C[C@H]2CCC[C@@H](C1)C2.O=c1cn[nH]c(=O)[nH]1.O=c1cnn(-c2nc3ccccc3n(C3C[C@H]4CCC[C@@H](C3)N4C3C[C@H]4CCC[C@@H](C3)C4)c2=O)c(=O)[nH]1
InChIInChI=1S/C28H34N6O3.C25H32ClN3O.C3H3N3O2.4CH4/c35-25-16-29-34(28(37)31-25)26-27(36)33(24-10-2-1-9-23(24)30-26)22-14-19-7-4-8-20(15-22)32(19)21-12-17-5-3-6-18(11-17)13-21;26-24-25(30)29(23-10-2-1-9-22(23)27-24)21-14-18-7-4-8-19(15-21)28(18)20-12-16-5-3-6-17(11-16)13-20;7-2-1-4-6-3(8)5-2;;;;/h1-2,9-10,16-22H,3-8,11-15H2,(H,31,35,37);1-2,9-10,16-21H,3-8,11-15H2;1H,(H2,5,6,7,8);4*1H4/t17-,18+,19-,20+,21?,22?;16-,17+,18-,19+,20?,21?;;;;;
InChIKeyLWXGIPVIYMAKHF-YPYFYDNXSA-N
MW1105.87 g/mol
LogP9.74
Rot. Bonds5

About 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

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 (PubChem CID 159480210) has the molecular formula C60H85ClN12O6 and a molecular weight of 1105.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID159480210
Molecular FormulaC60H85ClN12O6
Molecular Weight1105.87 g/mol
Exact Mass1104.64
IUPAC Name1-[(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
SMILESC.C.C.C.O=c1c(Cl)nc2ccccc2n1C1C[C@H]2CCC[C@@H](C1)N2C1C[C@H]2CCC[C@@H](C1)C2.O=c1cn[nH]c(=O)[nH]1.O=c1cnn(-c2nc3ccccc3n(C3C[C@H]4CCC[C@@H](C3)N4C3C[C@H]4CCC[C@@H](C3)C4)c2=O)c(=O)[nH]1
InChIInChI=1S/C28H34N6O3.C25H32ClN3O.C3H3N3O2.4CH4/c35-25-16-29-34(28(37)31-25)26-27(36)33(24-10-2-1-9-23(24)30-26)22-14-19-7-4-8-20(15-22)32(19)21-12-17-5-3-6-18(11-17)13-21;26-24-25(30)29(23-10-2-1-9-22(23)27-24)21-14-18-7-4-8-19(15-21)28(18)20-12-16-5-3-6-17(11-16)13-20;7-2-1-4-6-3(8)5-2;;;;/h1-2,9-10,16-22H,3-8,11-15H2,(H,31,35,37);1-2,9-10,16-21H,3-8,11-15H2;1H,(H2,5,6,7,8);4*1H4/t17-,18+,19-,20+,21?,22?;16-,17+,18-,19+,20?,21?;;;;;
InChIKeyLWXGIPVIYMAKHF-YPYFYDNXSA-N
XLogP9.74
TPSA222.62 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds5
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001105.87
LogP ≤ 59.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.C.C.O=c1c(Cl)nc2ccccc2n1C1C[C@H]2CCC[C@@H](C1)N2C1C[C@H]2CCC[C@@H](C1)C2.O=c1cn[nH]c(=O)[nH]1.O=c1cnn(-c2nc3ccccc3n(C3C[C@H]4CCC[C@@H](C3)N4C3C[C@H]4CCC[C@@H](C3)C4)c2=O)c(=O)[nH]1.
What is the InChIKey of 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?
The InChIKey is LWXGIPVIYMAKHF-YPYFYDNXSA-N. The full InChI is InChI=1S/C28H34N6O3.C25H32ClN3O.C3H3N3O2.4CH4/c35-25-16-29-34(28(37)31-25)26-27(36)33(24-10-2-1-9-23(24)30-26)22-14-19-7-4-8-20(15-22)32(19)21-12-17-5-3-6-18(11-17)13-21;26-24-25(30)29(23-10-2-1-9-22(23)27-24)21-14-18-7-4-8-19(15-21)28(18)20-12-16-5-3-6-17(11-16)13-20;7-2-1-4-6-3(8)5-2;;;;/h1-2,9-10,16-22H,3-8,11-15H2,(H,31,35,37);1-2,9-10,16-21H,3-8,11-15H2;1H,(H2,5,6,7,8);4*1H4/t17-,18+,19-,20+,21?,22?;16-,17+,18-,19+,20?,21?;;;;;.
What are the key properties of 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?
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 has a molecular weight of 1105.87 g/mol, XLogP of 9.74, 5 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159480210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).