1,6-dimethyl-3-[6-methyl-2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]pyridin-2-one

C26H36N4O3 — CID 133070677

IUPAC1,6-dimethyl-3-[6-methyl-2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]pyridin-2-one
SMILESCc1ccc(C(=O)N2CCN(C)CCCN(C(=O)CC(C)C)c3ccccc3C2)c(=O)n1C
InChIInChI=1S/C26H36N4O3/c1-19(2)17-24(31)30-14-8-13-27(4)15-16-29(18-21-9-6-7-10-23(21)30)26(33)22-12-11-20(3)28(5)25(22)32/h6-7,9-12,19H,8,13-18H2,1-5H3
InChIKeyHLLLLQDWBHVLHD-UHFFFAOYSA-N
MW452.60 g/mol
LogP3.05
Rot. Bonds3

About 1,6-dimethyl-3-[6-methyl-2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]pyridin-2-one

1,6-dimethyl-3-[6-methyl-2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]pyridin-2-one (PubChem CID 133070677) has the molecular formula C26H36N4O3 and a molecular weight of 452.60 g/mol. Its IUPAC name is 1,6-dimethyl-3-[6-methyl-2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]pyridin-2-one.

Molecular Properties

Compound Name1,6-dimethyl-3-[6-methyl-2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]pyridin-2-one
PubChem CID133070677
Molecular FormulaC26H36N4O3
Molecular Weight452.60 g/mol
Exact Mass452.28
IUPAC Name1,6-dimethyl-3-[6-methyl-2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]pyridin-2-one
SMILESCc1ccc(C(=O)N2CCN(C)CCCN(C(=O)CC(C)C)c3ccccc3C2)c(=O)n1C
InChIInChI=1S/C26H36N4O3/c1-19(2)17-24(31)30-14-8-13-27(4)15-16-29(18-21-9-6-7-10-23(21)30)26(33)22-12-11-20(3)28(5)25(22)32/h6-7,9-12,19H,8,13-18H2,1-5H3
InChIKeyHLLLLQDWBHVLHD-UHFFFAOYSA-N
XLogP3.05
TPSA65.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1,6-dimethyl-3-[6-methyl-2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]pyridin-2-one with MolForge

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Related Compounds

1-[9-(5-chloropyridine-2-carbonyl)-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one
CID 155990156
1-[10-(2,5-dimethylthiophene-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one
CID 133068060
1-[9-(4-chloro-3-pyrrolidin-1-ylbenzoyl)-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one
CID 133068726
3-methyl-1-[6-methyl-9-(2-propan-2-yl-3H-benzimidazole-5-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one
CID 133068479
1-[9-(2,4-dimethylpyrimidine-5-carbonyl)-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one
CID 155991544
1-[6-benzyl-9-(2,6-difluorobenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one
CID 110074555
1-[10-(cyclohexanecarbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one
CID 133066044
1-[2-[2-(3-methylbutanoyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl]-2-oxoethyl]pyrrolidin-2-one
CID 133067744
1-[10-(3-bromobenzoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one
CID 133067465
3-methyl-1-[11-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]butan-1-one
CID 133072765
3-methyl-1-[10-(4-methyl-3-pyrazol-1-ylbenzoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]butan-1-one
CID 133068338
1-[10-[1-(2-fluorophenyl)-5-methyltriazole-4-carbonyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one
CID 110074507

Frequently Asked Questions

What is the IUPAC name of 1,6-dimethyl-3-[6-methyl-2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]pyridin-2-one?
The IUPAC name of 1,6-dimethyl-3-[6-methyl-2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]pyridin-2-one (CID 133070677) is 1,6-dimethyl-3-[6-methyl-2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]pyridin-2-one.
What is the SMILES notation for 1,6-dimethyl-3-[6-methyl-2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]pyridin-2-one?
The canonical SMILES for 1,6-dimethyl-3-[6-methyl-2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]pyridin-2-one is Cc1ccc(C(=O)N2CCN(C)CCCN(C(=O)CC(C)C)c3ccccc3C2)c(=O)n1C.
What is the InChIKey of 1,6-dimethyl-3-[6-methyl-2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]pyridin-2-one?
The InChIKey is HLLLLQDWBHVLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O3/c1-19(2)17-24(31)30-14-8-13-27(4)15-16-29(18-21-9-6-7-10-23(21)30)26(33)22-12-11-20(3)28(5)25(22)32/h6-7,9-12,19H,8,13-18H2,1-5H3.
What are the key properties of 1,6-dimethyl-3-[6-methyl-2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]pyridin-2-one?
1,6-dimethyl-3-[6-methyl-2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]pyridin-2-one has a molecular weight of 452.60 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethyl-3-[6-methyl-2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]pyridin-2-one is sourced from PubChem (CID 133070677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).