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

C22H31N5O2 — CID 133067889

IUPAC1-(2-acetyl-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-3-(2-methylimidazol-1-yl)propan-1-one
SMILESCC(=O)N1CCCN(C)CCN(C(=O)CCn2ccnc2C)Cc2ccccc21
InChIInChI=1S/C22H31N5O2/c1-18-23-10-14-25(18)13-9-22(29)26-16-15-24(3)11-6-12-27(19(2)28)21-8-5-4-7-20(21)17-26/h4-5,7-8,10,14H,6,9,11-13,15-17H2,1-3H3
InChIKeyVRLBKAUIMYLLMC-UHFFFAOYSA-N
MW397.52 g/mol
LogP2.30
Rot. Bonds3

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

1-(2-acetyl-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-3-(2-methylimidazol-1-yl)propan-1-one (PubChem CID 133067889) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 1-(2-acetyl-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-3-(2-methylimidazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(2-acetyl-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-3-(2-methylimidazol-1-yl)propan-1-one
PubChem CID133067889
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Name1-(2-acetyl-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-3-(2-methylimidazol-1-yl)propan-1-one
SMILESCC(=O)N1CCCN(C)CCN(C(=O)CCn2ccnc2C)Cc2ccccc21
InChIInChI=1S/C22H31N5O2/c1-18-23-10-14-25(18)13-9-22(29)26-16-15-24(3)11-6-12-27(19(2)28)21-8-5-4-7-20(21)17-26/h4-5,7-8,10,14H,6,9,11-13,15-17H2,1-3H3
InChIKeyVRLBKAUIMYLLMC-UHFFFAOYSA-N
XLogP2.30
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-(2-acetyl-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 110064493
4-(2-acetyl-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-4-oxo-N-(1,3-thiazol-2-yl)butanamide
CID 133072645
1-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one
CID 110063774
1-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-4-imidazol-1-ylbutan-1-one
CID 110062641
1-(2-acetyl-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-3-phenylpropan-1-one
CID 133066062
1-(2-acetyl-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl)-2-(2-methylphenyl)ethanone
CID 133073579
1-(14,15-difluoro-2-propanoyl-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-3-(2-methylimidazol-1-yl)propan-1-one
CID 110073539
1-[9-[2-[(4-chlorophenyl)methyl]indazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 133072012
3-(2-methylimidazol-1-yl)-1-(4-methyl-3-phenylpiperazin-1-yl)propan-1-one
CID 86284577
1-(2-acetyl-6-benzyl-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-(2-propan-2-ylimidazol-1-yl)propan-1-one
CID 133073163
1-[9-[1-(2-methoxyethyl)benzimidazole-5-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 133068348
4-(2-methylimidazol-1-yl)butan-2-one
CID 43121484

Frequently Asked Questions

What is the IUPAC name of 1-(2-acetyl-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-3-(2-methylimidazol-1-yl)propan-1-one?
The IUPAC name of 1-(2-acetyl-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-3-(2-methylimidazol-1-yl)propan-1-one (CID 133067889) is 1-(2-acetyl-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-3-(2-methylimidazol-1-yl)propan-1-one.
What is the SMILES notation for 1-(2-acetyl-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-3-(2-methylimidazol-1-yl)propan-1-one?
The canonical SMILES for 1-(2-acetyl-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-3-(2-methylimidazol-1-yl)propan-1-one is CC(=O)N1CCCN(C)CCN(C(=O)CCn2ccnc2C)Cc2ccccc21.
What is the InChIKey of 1-(2-acetyl-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-3-(2-methylimidazol-1-yl)propan-1-one?
The InChIKey is VRLBKAUIMYLLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-18-23-10-14-25(18)13-9-22(29)26-16-15-24(3)11-6-12-27(19(2)28)21-8-5-4-7-20(21)17-26/h4-5,7-8,10,14H,6,9,11-13,15-17H2,1-3H3.
What are the key properties of 1-(2-acetyl-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-3-(2-methylimidazol-1-yl)propan-1-one?
1-(2-acetyl-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-3-(2-methylimidazol-1-yl)propan-1-one has a molecular weight of 397.52 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetyl-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-3-(2-methylimidazol-1-yl)propan-1-one is sourced from PubChem (CID 133067889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).