3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-one

C25H27N3O2 — CID 30132708

IUPAC3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-one
SMILESCc1cccc(N2CCN(C(=O)c3cn4c5c(cccc5c3=O)CCC4)CC2)c1C
InChIInChI=1S/C25H27N3O2/c1-17-6-3-10-22(18(17)2)26-12-14-27(15-13-26)25(30)21-16-28-11-5-8-19-7-4-9-20(23(19)28)24(21)29/h3-4,6-7,9-10,16H,5,8,11-15H2,1-2H3
InChIKeySPMFLEADKSDKTI-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.53
Rot. Bonds2

About 3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-one

3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-one (PubChem CID 30132708) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-one.

Molecular Properties

Compound Name3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-one
PubChem CID30132708
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-one
SMILESCc1cccc(N2CCN(C(=O)c3cn4c5c(cccc5c3=O)CCC4)CC2)c1C
InChIInChI=1S/C25H27N3O2/c1-17-6-3-10-22(18(17)2)26-12-14-27(15-13-26)25(30)21-16-28-11-5-8-19-7-4-9-20(23(19)28)24(21)29/h3-4,6-7,9-10,16H,5,8,11-15H2,1-2H3
InChIKeySPMFLEADKSDKTI-UHFFFAOYSA-N
XLogP3.53
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 673636
N-tert-butyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
CID 30132388
5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
CID 84556281
methyl (2R)-4-(4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100769319
10-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one
CID 100769427
1-(azepan-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2,2-dimethylpropane-1,3-dione
CID 108965457
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone
CID 110695733
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-methylfuran-3-yl)methanone
CID 2932834
8-(4-benzoylpiperazin-1-yl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid
CID 12899690
N-butyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
CID 30132380
8-chloro-3-(3,4-dihydro-2H-quinoline-1-carbonyl)-1-methylquinolin-4-one
CID 43831927
[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 28590852

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-one?
The IUPAC name of 3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-one (CID 30132708) is 3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-one.
What is the SMILES notation for 3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-one?
The canonical SMILES for 3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-one is Cc1cccc(N2CCN(C(=O)c3cn4c5c(cccc5c3=O)CCC4)CC2)c1C.
What is the InChIKey of 3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-one?
The InChIKey is SPMFLEADKSDKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-17-6-3-10-22(18(17)2)26-12-14-27(15-13-26)25(30)21-16-28-11-5-8-19-7-4-9-20(23(19)28)24(21)29/h3-4,6-7,9-10,16H,5,8,11-15H2,1-2H3.
What are the key properties of 3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-one?
3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-one has a molecular weight of 401.51 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraen-4-one is sourced from PubChem (CID 30132708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).