3-acetyl-6,9-dimethyl-12-(methylamino)-4,7,10-triazabicyclo[12.2.1]heptadeca-1(17),15-diene-5,8,11-trione

C19H28N4O4 — CID 58481709

IUPAC3-acetyl-6,9-dimethyl-12-(methylamino)-4,7,10-triazabicyclo[12.2.1]heptadeca-1(17),15-diene-5,8,11-trione
SMILESCNC1CC2C=CC(=C2)CC(C(C)=O)NC(=O)C(C)NC(=O)C(C)NC1=O
InChIInChI=1S/C19H28N4O4/c1-10-17(25)21-11(2)18(26)23-15(12(3)24)8-13-5-6-14(7-13)9-16(20-4)19(27)22-10/h5-7,10-11,14-16,20H,8-9H2,1-4H3,(H,21,25)(H,22,27)(H,23,26)
InChIKeyRBRAGPVZOHJYPG-UHFFFAOYSA-N
MW376.46 g/mol
LogP-0.44
Rot. Bonds2

About 3-acetyl-6,9-dimethyl-12-(methylamino)-4,7,10-triazabicyclo[12.2.1]heptadeca-1(17),15-diene-5,8,11-trione

3-acetyl-6,9-dimethyl-12-(methylamino)-4,7,10-triazabicyclo[12.2.1]heptadeca-1(17),15-diene-5,8,11-trione (PubChem CID 58481709) has the molecular formula C19H28N4O4 and a molecular weight of 376.46 g/mol. Its IUPAC name is 3-acetyl-6,9-dimethyl-12-(methylamino)-4,7,10-triazabicyclo[12.2.1]heptadeca-1(17),15-diene-5,8,11-trione.

Molecular Properties

Compound Name3-acetyl-6,9-dimethyl-12-(methylamino)-4,7,10-triazabicyclo[12.2.1]heptadeca-1(17),15-diene-5,8,11-trione
PubChem CID58481709
Molecular FormulaC19H28N4O4
Molecular Weight376.46 g/mol
Exact Mass376.21
IUPAC Name3-acetyl-6,9-dimethyl-12-(methylamino)-4,7,10-triazabicyclo[12.2.1]heptadeca-1(17),15-diene-5,8,11-trione
SMILESCNC1CC2C=CC(=C2)CC(C(C)=O)NC(=O)C(C)NC(=O)C(C)NC1=O
InChIInChI=1S/C19H28N4O4/c1-10-17(25)21-11(2)18(26)23-15(12(3)24)8-13-5-6-14(7-13)9-16(20-4)19(27)22-10/h5-7,10-11,14-16,20H,8-9H2,1-4H3,(H,21,25)(H,22,27)(H,23,26)
InChIKeyRBRAGPVZOHJYPG-UHFFFAOYSA-N
XLogP-0.44
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 5-0.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-acetyl-6,9-dimethyl-12-(methylamino)-4,7,10-triazabicyclo[12.2.1]heptadeca-1(17),15-diene-5,8,11-trione 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 3-acetyl-6,9-dimethyl-12-(methylamino)-4,7,10-triazabicyclo[12.2.1]heptadeca-1(17),15-diene-5,8,11-trione?
The IUPAC name of 3-acetyl-6,9-dimethyl-12-(methylamino)-4,7,10-triazabicyclo[12.2.1]heptadeca-1(17),15-diene-5,8,11-trione (CID 58481709) is 3-acetyl-6,9-dimethyl-12-(methylamino)-4,7,10-triazabicyclo[12.2.1]heptadeca-1(17),15-diene-5,8,11-trione.
What is the SMILES notation for 3-acetyl-6,9-dimethyl-12-(methylamino)-4,7,10-triazabicyclo[12.2.1]heptadeca-1(17),15-diene-5,8,11-trione?
The canonical SMILES for 3-acetyl-6,9-dimethyl-12-(methylamino)-4,7,10-triazabicyclo[12.2.1]heptadeca-1(17),15-diene-5,8,11-trione is CNC1CC2C=CC(=C2)CC(C(C)=O)NC(=O)C(C)NC(=O)C(C)NC1=O.
What is the InChIKey of 3-acetyl-6,9-dimethyl-12-(methylamino)-4,7,10-triazabicyclo[12.2.1]heptadeca-1(17),15-diene-5,8,11-trione?
The InChIKey is RBRAGPVZOHJYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O4/c1-10-17(25)21-11(2)18(26)23-15(12(3)24)8-13-5-6-14(7-13)9-16(20-4)19(27)22-10/h5-7,10-11,14-16,20H,8-9H2,1-4H3,(H,21,25)(H,22,27)(H,23,26).
What are the key properties of 3-acetyl-6,9-dimethyl-12-(methylamino)-4,7,10-triazabicyclo[12.2.1]heptadeca-1(17),15-diene-5,8,11-trione?
3-acetyl-6,9-dimethyl-12-(methylamino)-4,7,10-triazabicyclo[12.2.1]heptadeca-1(17),15-diene-5,8,11-trione has a molecular weight of 376.46 g/mol, XLogP of -0.44, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-6,9-dimethyl-12-(methylamino)-4,7,10-triazabicyclo[12.2.1]heptadeca-1(17),15-diene-5,8,11-trione is sourced from PubChem (CID 58481709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).