1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)pentan-2-one

C20H25N3O — CID 167605505

IUPAC1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)pentan-2-one
SMILESCCCC(=O)CC1=CCc2ncc3nc(C4CCCCC4)cn3c21
InChIInChI=1S/C20H25N3O/c1-2-6-16(24)11-15-9-10-17-20(15)23-13-18(22-19(23)12-21-17)14-7-4-3-5-8-14/h9,12-14H,2-8,10-11H2,1H3
InChIKeySDQMUPQFOGVWJM-UHFFFAOYSA-N
MW323.44 g/mol
LogP4.48
Rot. Bonds5

About 1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)pentan-2-one

1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)pentan-2-one (PubChem CID 167605505) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is 1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)pentan-2-one.

Molecular Properties

Compound Name1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)pentan-2-one
PubChem CID167605505
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)pentan-2-one
SMILESCCCC(=O)CC1=CCc2ncc3nc(C4CCCCC4)cn3c21
InChIInChI=1S/C20H25N3O/c1-2-6-16(24)11-15-9-10-17-20(15)23-13-18(22-19(23)12-21-17)14-7-4-3-5-8-14/h9,12-14H,2-8,10-11H2,1H3
InChIKeySDQMUPQFOGVWJM-UHFFFAOYSA-N
XLogP4.48
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)pentan-2-one with MolForge

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Related Compounds

1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)pentan-3-one
CID 167605504
3-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-2-hydroxy-1-pyrrolidin-1-ylpropan-1-one
CID 167636234
2-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-N-ethyl-N-methylacetamide;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-6-hydroxyhexan-2-one;3-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-2-methoxypropanamide;3-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-2-methylpropanamide;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)pentan-2-one;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)pentan-3-one;1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)propan-2-one;2-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-1-pyrrolidin-1-ylethanone
CID 167605501
11-cyclohexyl-3-(oxolan-3-yl)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 167623399
3-(11-cyclohexyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)-N-[2-(methylamino)prop-2-enyl]propanamide
CID 167668113
tert-butyl 4-[3-(4-methoxycarbonylcyclohexyl)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-11-yl]piperidine-1-carboxylate
CID 167549629
3-bromo-11-(oxan-4-yl)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;2-[dimethyl(oxo)-λ6-sulfanylidene]-1-(oxan-4-yl)ethanone
CID 167588438
11-[(2S,4S)-2-methylpiperidin-4-yl]-3-(oxan-4-yl)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 167533918
11-[(2R,4R)-2-methylpiperidin-4-yl]-3-(oxan-4-yl)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 167533915
3-(6-cyclopentylimidazo[2,1-b][1,3]thiazol-3-yl)propanoic acid
CID 113449070
3-(3,6-dihydro-2H-pyran-4-yl)-11-(2-methylcyclohexyl)-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 167547433
4-(4-cyclopentyl-1-methylimidazol-2-yl)butanoic acid
CID 84699542

Frequently Asked Questions

What is the IUPAC name of 1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)pentan-2-one?
The IUPAC name of 1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)pentan-2-one (CID 167605505) is 1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)pentan-2-one.
What is the SMILES notation for 1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)pentan-2-one?
The canonical SMILES for 1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)pentan-2-one is CCCC(=O)CC1=CCc2ncc3nc(C4CCCCC4)cn3c21.
What is the InChIKey of 1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)pentan-2-one?
The InChIKey is SDQMUPQFOGVWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O/c1-2-6-16(24)11-15-9-10-17-20(15)23-13-18(22-19(23)12-21-17)14-7-4-3-5-8-14/h9,12-14H,2-8,10-11H2,1H3.
What are the key properties of 1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)pentan-2-one?
1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)pentan-2-one has a molecular weight of 323.44 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(11-cyclohexyl-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-3-yl)pentan-2-one is sourced from PubChem (CID 167605505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).