12-(1-ethylsulfonyl-4-methylpiperidin-3-yl)-1,5,7-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C17H22N4O2S — CID 58115045

IUPAC12-(1-ethylsulfonyl-4-methylpiperidin-3-yl)-1,5,7-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCCS(=O)(=O)N1CCC(C)C(c2ccc3cnc4[nH]ccc4n23)C1
InChIInChI=1S/C17H22N4O2S/c1-3-24(22,23)20-9-7-12(2)14(11-20)15-5-4-13-10-19-17-16(21(13)15)6-8-18-17/h4-6,8,10,12,14,18H,3,7,9,11H2,1-2H3
InChIKeyCYRYNKUNGYPCBG-UHFFFAOYSA-N
MW346.46 g/mol
LogP2.59
Rot. Bonds3

About 12-(1-ethylsulfonyl-4-methylpiperidin-3-yl)-1,5,7-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

12-(1-ethylsulfonyl-4-methylpiperidin-3-yl)-1,5,7-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 58115045) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 12-(1-ethylsulfonyl-4-methylpiperidin-3-yl)-1,5,7-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Name12-(1-ethylsulfonyl-4-methylpiperidin-3-yl)-1,5,7-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID58115045
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name12-(1-ethylsulfonyl-4-methylpiperidin-3-yl)-1,5,7-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCCS(=O)(=O)N1CCC(C)C(c2ccc3cnc4[nH]ccc4n23)C1
InChIInChI=1S/C17H22N4O2S/c1-3-24(22,23)20-9-7-12(2)14(11-20)15-5-4-13-10-19-17-16(21(13)15)6-8-18-17/h4-6,8,10,12,14,18H,3,7,9,11H2,1-2H3
InChIKeyCYRYNKUNGYPCBG-UHFFFAOYSA-N
XLogP2.59
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 12-(1-ethylsulfonyl-4-methylpiperidin-3-yl)-1,5,7-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbaldehyde
CID 129131122
(3-methylpyrrolidin-1-yl)-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone
CID 67998637
12-[(1S,2R)-2-methylcyclohexyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 58557279
azetidin-1-yl-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone
CID 58557367
12-[(1S,2R)-2-methylcyclopentyl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 129131266
3-methylsulfanyl-1-[4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]propan-1-one
CID 129131206
4-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-4-oxobutanenitrile
CID 58557997
1-[4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 123461293
3-[(3R,4R)-4-methyl-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-3-oxopropanenitrile;molecular hydrogen
CID 143911881
[4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-morpholin-4-ylmethanone
CID 123273203
(4,4-difluorocyclohexyl)-[4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone
CID 123767693
2-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-1,3-thiazole-5-carbonitrile
CID 58557153

Frequently Asked Questions

What is the IUPAC name of 12-(1-ethylsulfonyl-4-methylpiperidin-3-yl)-1,5,7-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The IUPAC name of 12-(1-ethylsulfonyl-4-methylpiperidin-3-yl)-1,5,7-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 58115045) is 12-(1-ethylsulfonyl-4-methylpiperidin-3-yl)-1,5,7-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.
What is the SMILES notation for 12-(1-ethylsulfonyl-4-methylpiperidin-3-yl)-1,5,7-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The canonical SMILES for 12-(1-ethylsulfonyl-4-methylpiperidin-3-yl)-1,5,7-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is CCS(=O)(=O)N1CCC(C)C(c2ccc3cnc4[nH]ccc4n23)C1.
What is the InChIKey of 12-(1-ethylsulfonyl-4-methylpiperidin-3-yl)-1,5,7-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is CYRYNKUNGYPCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-3-24(22,23)20-9-7-12(2)14(11-20)15-5-4-13-10-19-17-16(21(13)15)6-8-18-17/h4-6,8,10,12,14,18H,3,7,9,11H2,1-2H3.
What are the key properties of 12-(1-ethylsulfonyl-4-methylpiperidin-3-yl)-1,5,7-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
12-(1-ethylsulfonyl-4-methylpiperidin-3-yl)-1,5,7-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 346.46 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(1-ethylsulfonyl-4-methylpiperidin-3-yl)-1,5,7-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 58115045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).