3-methyl-1-[6-[2-[2-(2-methylpropyl)benzimidazol-1-yl]acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one

C30H41N5O2 — CID 133068793

IUPAC3-methyl-1-[6-[2-[2-(2-methylpropyl)benzimidazol-1-yl]acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCCN(C(=O)Cn2c(CC(C)C)nc3ccccc32)CCNCc2ccccc21
InChIInChI=1S/C30H41N5O2/c1-22(2)18-28-32-25-11-6-8-13-27(25)35(28)21-30(37)33-15-9-16-34(29(36)19-23(3)4)26-12-7-5-10-24(26)20-31-14-17-33/h5-8,10-13,22-23,31H,9,14-21H2,1-4H3
InChIKeyWIILYGBPXAGYQN-UHFFFAOYSA-N
MW503.69 g/mol
LogP4.64
Rot. Bonds6

About 3-methyl-1-[6-[2-[2-(2-methylpropyl)benzimidazol-1-yl]acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one

3-methyl-1-[6-[2-[2-(2-methylpropyl)benzimidazol-1-yl]acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one (PubChem CID 133068793) has the molecular formula C30H41N5O2 and a molecular weight of 503.69 g/mol. Its IUPAC name is 3-methyl-1-[6-[2-[2-(2-methylpropyl)benzimidazol-1-yl]acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[6-[2-[2-(2-methylpropyl)benzimidazol-1-yl]acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one
PubChem CID133068793
Molecular FormulaC30H41N5O2
Molecular Weight503.69 g/mol
Exact Mass503.33
IUPAC Name3-methyl-1-[6-[2-[2-(2-methylpropyl)benzimidazol-1-yl]acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCCN(C(=O)Cn2c(CC(C)C)nc3ccccc32)CCNCc2ccccc21
InChIInChI=1S/C30H41N5O2/c1-22(2)18-28-32-25-11-6-8-13-27(25)35(28)21-30(37)33-15-9-16-34(29(36)19-23(3)4)26-12-7-5-10-24(26)20-31-14-17-33/h5-8,10-13,22-23,31H,9,14-21H2,1-4H3
InChIKeyWIILYGBPXAGYQN-UHFFFAOYSA-N
XLogP4.64
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.69
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-methyl-1-[6-[2-[2-(2-methylpropyl)benzimidazol-1-yl]acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one with MolForge

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Related Compounds

1-[6-[2-(benzimidazol-1-yl)acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one
CID 110064507
1-[6-[3-(5-chloro-1-methylbenzimidazol-2-yl)propanoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one
CID 133068778
5-[2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-6-carbonyl]-1H-pyrimidin-6-one
CID 110064502
5,6-dimethyl-3-[2-[2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-6-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 133068755
5-(4-fluorophenyl)-5-[3-[2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-6-yl]-3-oxopropyl]imidazolidine-2,4-dione;hydrochloride
CID 171687595
1-[6-[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one
CID 133080410
2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-1-piperazin-1-ylethanone;dihydrochloride
CID 119400771
1-(azetidin-1-yl)-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone
CID 63101653
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]ethanone
CID 51250220
N-[[1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]benzimidazol-2-yl]methyl]-2,2-dimethylpropanamide
CID 16969600
2-[1-(2-oxo-2-piperazin-1-ylethyl)benzimidazol-2-yl]acetonitrile
CID 63640507
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-(3-hydroxypropyl)benzimidazol-1-yl]ethanone
CID 16995549

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[6-[2-[2-(2-methylpropyl)benzimidazol-1-yl]acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[6-[2-[2-(2-methylpropyl)benzimidazol-1-yl]acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one (CID 133068793) is 3-methyl-1-[6-[2-[2-(2-methylpropyl)benzimidazol-1-yl]acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[6-[2-[2-(2-methylpropyl)benzimidazol-1-yl]acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[6-[2-[2-(2-methylpropyl)benzimidazol-1-yl]acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one is CC(C)CC(=O)N1CCCN(C(=O)Cn2c(CC(C)C)nc3ccccc32)CCNCc2ccccc21.
What is the InChIKey of 3-methyl-1-[6-[2-[2-(2-methylpropyl)benzimidazol-1-yl]acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one?
The InChIKey is WIILYGBPXAGYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5O2/c1-22(2)18-28-32-25-11-6-8-13-27(25)35(28)21-30(37)33-15-9-16-34(29(36)19-23(3)4)26-12-7-5-10-24(26)20-31-14-17-33/h5-8,10-13,22-23,31H,9,14-21H2,1-4H3.
What are the key properties of 3-methyl-1-[6-[2-[2-(2-methylpropyl)benzimidazol-1-yl]acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one?
3-methyl-1-[6-[2-[2-(2-methylpropyl)benzimidazol-1-yl]acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one has a molecular weight of 503.69 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[6-[2-[2-(2-methylpropyl)benzimidazol-1-yl]acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one is sourced from PubChem (CID 133068793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).