3-[1-[(5-methyl-4-methylsulfonylcyclohexa-1,3-dien-1-yl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C21H26N6O2S — CID 137047181

IUPAC3-[1-[(5-methyl-4-methylsulfonylcyclohexa-1,3-dien-1-yl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCC1CC(CN2CCC(c3nnn4cnc5[nH]ccc5c34)CC2)=CC=C1S(C)(=O)=O
InChIInChI=1S/C21H26N6O2S/c1-14-11-15(3-4-18(14)30(2,28)29)12-26-9-6-16(7-10-26)19-20-17-5-8-22-21(17)23-13-27(20)25-24-19/h3-5,8,13-14,16,22H,6-7,9-12H2,1-2H3
InChIKeyQOHHZDPGFFMJBG-UHFFFAOYSA-N
MW426.55 g/mol
LogP2.68
Rot. Bonds4

About 3-[1-[(5-methyl-4-methylsulfonylcyclohexa-1,3-dien-1-yl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

3-[1-[(5-methyl-4-methylsulfonylcyclohexa-1,3-dien-1-yl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 137047181) has the molecular formula C21H26N6O2S and a molecular weight of 426.55 g/mol. Its IUPAC name is 3-[1-[(5-methyl-4-methylsulfonylcyclohexa-1,3-dien-1-yl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name3-[1-[(5-methyl-4-methylsulfonylcyclohexa-1,3-dien-1-yl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID137047181
Molecular FormulaC21H26N6O2S
Molecular Weight426.55 g/mol
Exact Mass426.18
IUPAC Name3-[1-[(5-methyl-4-methylsulfonylcyclohexa-1,3-dien-1-yl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCC1CC(CN2CCC(c3nnn4cnc5[nH]ccc5c34)CC2)=CC=C1S(C)(=O)=O
InChIInChI=1S/C21H26N6O2S/c1-14-11-15(3-4-18(14)30(2,28)29)12-26-9-6-16(7-10-26)19-20-17-5-8-22-21(17)23-13-27(20)25-24-19/h3-5,8,13-14,16,22H,6-7,9-12H2,1-2H3
InChIKeyQOHHZDPGFFMJBG-UHFFFAOYSA-N
XLogP2.68
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[1-[(5-methyl-4-methylsulfonylcyclohexa-1,3-dien-1-yl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene with MolForge

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Related Compounds

3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 136980302
3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]benzonitrile
CID 136980226
3-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 136980235
tert-butyl 4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidine-1-carboxylate
CID 136980222
3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 136980229
3-[1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 136980268
[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methanethiol
CID 136980241
S-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl] ethanethioate
CID 136980239
2-[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]-1,3,4-thiadiazole
CID 141355609
1-N'-methyl-2-[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]ethane-1,1-diamine
CID 137069115
N-ethyl-N-methyl-1-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]azetidin-3-amine
CID 136980374
1-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]-4-phenylpiperidine-4-carbonitrile
CID 136980335

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(5-methyl-4-methylsulfonylcyclohexa-1,3-dien-1-yl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 3-[1-[(5-methyl-4-methylsulfonylcyclohexa-1,3-dien-1-yl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 137047181) is 3-[1-[(5-methyl-4-methylsulfonylcyclohexa-1,3-dien-1-yl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 3-[1-[(5-methyl-4-methylsulfonylcyclohexa-1,3-dien-1-yl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 3-[1-[(5-methyl-4-methylsulfonylcyclohexa-1,3-dien-1-yl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is CC1CC(CN2CCC(c3nnn4cnc5[nH]ccc5c34)CC2)=CC=C1S(C)(=O)=O.
What is the InChIKey of 3-[1-[(5-methyl-4-methylsulfonylcyclohexa-1,3-dien-1-yl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is QOHHZDPGFFMJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2S/c1-14-11-15(3-4-18(14)30(2,28)29)12-26-9-6-16(7-10-26)19-20-17-5-8-22-21(17)23-13-27(20)25-24-19/h3-5,8,13-14,16,22H,6-7,9-12H2,1-2H3.
What are the key properties of 3-[1-[(5-methyl-4-methylsulfonylcyclohexa-1,3-dien-1-yl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
3-[1-[(5-methyl-4-methylsulfonylcyclohexa-1,3-dien-1-yl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 426.55 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(5-methyl-4-methylsulfonylcyclohexa-1,3-dien-1-yl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 137047181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).