6-(6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl)-1-ethyl-3-methylquinoxalin-2-one

C31H35N5O2 — CID 133072113

IUPAC6-(6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl)-1-ethyl-3-methylquinoxalin-2-one
SMILESCCn1c(=O)c(C)nc2cc(C(=O)N3CCN(Cc4ccccc4)CCCNc4ccccc4C3)ccc21
InChIInChI=1S/C31H35N5O2/c1-3-36-29-15-14-25(20-28(29)33-23(2)30(36)37)31(38)35-19-18-34(21-24-10-5-4-6-11-24)17-9-16-32-27-13-8-7-12-26(27)22-35/h4-8,10-15,20,32H,3,9,16-19,21-22H2,1-2H3
InChIKeyABDPAJHLENCADG-UHFFFAOYSA-N
MW509.65 g/mol
LogP4.69
Rot. Bonds4

About 6-(6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl)-1-ethyl-3-methylquinoxalin-2-one

6-(6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl)-1-ethyl-3-methylquinoxalin-2-one (PubChem CID 133072113) has the molecular formula C31H35N5O2 and a molecular weight of 509.65 g/mol. Its IUPAC name is 6-(6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl)-1-ethyl-3-methylquinoxalin-2-one.

Molecular Properties

Compound Name6-(6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl)-1-ethyl-3-methylquinoxalin-2-one
PubChem CID133072113
Molecular FormulaC31H35N5O2
Molecular Weight509.65 g/mol
Exact Mass509.28
IUPAC Name6-(6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl)-1-ethyl-3-methylquinoxalin-2-one
SMILESCCn1c(=O)c(C)nc2cc(C(=O)N3CCN(Cc4ccccc4)CCCNc4ccccc4C3)ccc21
InChIInChI=1S/C31H35N5O2/c1-3-36-29-15-14-25(20-28(29)33-23(2)30(36)37)31(38)35-19-18-34(21-24-10-5-4-6-11-24)17-9-16-32-27-13-8-7-12-26(27)22-35/h4-8,10-15,20,32H,3,9,16-19,21-22H2,1-2H3
InChIKeyABDPAJHLENCADG-UHFFFAOYSA-N
XLogP4.69
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-(6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl)-1-ethyl-3-methylquinoxalin-2-one 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 6-(6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl)-1-ethyl-3-methylquinoxalin-2-one?
The IUPAC name of 6-(6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl)-1-ethyl-3-methylquinoxalin-2-one (CID 133072113) is 6-(6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl)-1-ethyl-3-methylquinoxalin-2-one.
What is the SMILES notation for 6-(6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl)-1-ethyl-3-methylquinoxalin-2-one?
The canonical SMILES for 6-(6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl)-1-ethyl-3-methylquinoxalin-2-one is CCn1c(=O)c(C)nc2cc(C(=O)N3CCN(Cc4ccccc4)CCCNc4ccccc4C3)ccc21.
What is the InChIKey of 6-(6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl)-1-ethyl-3-methylquinoxalin-2-one?
The InChIKey is ABDPAJHLENCADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O2/c1-3-36-29-15-14-25(20-28(29)33-23(2)30(36)37)31(38)35-19-18-34(21-24-10-5-4-6-11-24)17-9-16-32-27-13-8-7-12-26(27)22-35/h4-8,10-15,20,32H,3,9,16-19,21-22H2,1-2H3.
What are the key properties of 6-(6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl)-1-ethyl-3-methylquinoxalin-2-one?
6-(6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl)-1-ethyl-3-methylquinoxalin-2-one has a molecular weight of 509.65 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl)-1-ethyl-3-methylquinoxalin-2-one is sourced from PubChem (CID 133072113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).