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

C29H36N6O3 — CID 123900991

IUPAC2-[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
SMILESCn1c(=O)cnn(-c2nc3ccccc3n(C3CC4CCC(C3)N4C3CC4CCCCC(C4)C3)c2=O)c1=O
InChIInChI=1S/C29H36N6O3/c1-32-26(36)17-30-35(29(32)38)27-28(37)34(25-9-5-4-8-24(25)31-27)23-15-20-10-11-21(16-23)33(20)22-13-18-6-2-3-7-19(12-18)14-22/h4-5,8-9,17-23H,2-3,6-7,10-16H2,1H3
InChIKeyIJJOPAWQEFHFRP-UHFFFAOYSA-N
MW516.65 g/mol
LogP3.17
Rot. Bonds3

About 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

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 (PubChem CID 123900991) has the molecular formula C29H36N6O3 and a molecular weight of 516.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID123900991
Molecular FormulaC29H36N6O3
Molecular Weight516.65 g/mol
Exact Mass516.28
IUPAC Name2-[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
SMILESCn1c(=O)cnn(-c2nc3ccccc3n(C3CC4CCC(C3)N4C3CC4CCCCC(C4)C3)c2=O)c1=O
InChIInChI=1S/C29H36N6O3/c1-32-26(36)17-30-35(29(32)38)27-28(37)34(25-9-5-4-8-24(25)31-27)23-15-20-10-11-21(16-23)33(20)22-13-18-6-2-3-7-19(12-18)14-22/h4-5,8-9,17-23H,2-3,6-7,10-16H2,1H3
InChIKeyIJJOPAWQEFHFRP-UHFFFAOYSA-N
XLogP3.17
TPSA95.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.65
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c(=O)cnn(-c2nc3ccccc3n(C3CC4CCC(C3)N4C3CC4CCCCC(C4)C3)c2=O)c1=O.
What is the InChIKey of 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?
The InChIKey is IJJOPAWQEFHFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O3/c1-32-26(36)17-30-35(29(32)38)27-28(37)34(25-9-5-4-8-24(25)31-27)23-15-20-10-11-21(16-23)33(20)22-13-18-6-2-3-7-19(12-18)14-22/h4-5,8-9,17-23H,2-3,6-7,10-16H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 516.65 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123900991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).