1-[4-[4-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]pyrrolidine-3-carbonitrile

C25H26N6O2S — CID 67347555

IUPAC1-[4-[4-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]pyrrolidine-3-carbonitrile
SMILESN#CC1CCN(C2CCC(n3c(S(=O)(=O)c4ccccc4)nc4cnc5[nH]ccc5c43)CC2)C1
InChIInChI=1S/C25H26N6O2S/c26-14-17-11-13-30(16-17)18-6-8-19(9-7-18)31-23-21-10-12-27-24(21)28-15-22(23)29-25(31)34(32,33)20-4-2-1-3-5-20/h1-5,10,12,15,17-19H,6-9,11,13,16H2,(H,27,28)
InChIKeyMZLLRIWNVOVMGN-UHFFFAOYSA-N
MW474.59 g/mol
LogP4.07
Rot. Bonds4

About 1-[4-[4-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]pyrrolidine-3-carbonitrile

1-[4-[4-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]pyrrolidine-3-carbonitrile (PubChem CID 67347555) has the molecular formula C25H26N6O2S and a molecular weight of 474.59 g/mol. Its IUPAC name is 1-[4-[4-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-[4-[4-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]pyrrolidine-3-carbonitrile
PubChem CID67347555
Molecular FormulaC25H26N6O2S
Molecular Weight474.59 g/mol
Exact Mass474.18
IUPAC Name1-[4-[4-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]pyrrolidine-3-carbonitrile
SMILESN#CC1CCN(C2CCC(n3c(S(=O)(=O)c4ccccc4)nc4cnc5[nH]ccc5c43)CC2)C1
InChIInChI=1S/C25H26N6O2S/c26-14-17-11-13-30(16-17)18-6-8-19(9-7-18)31-23-21-10-12-27-24(21)28-15-22(23)29-25(31)34(32,33)20-4-2-1-3-5-20/h1-5,10,12,15,17-19H,6-9,11,13,16H2,(H,27,28)
InChIKeyMZLLRIWNVOVMGN-UHFFFAOYSA-N
XLogP4.07
TPSA107.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-[4-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]pyrrolidine-3-carbonitrile with MolForge

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Related Compounds

4-[4-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-N-methylcyclohexan-1-amine
CID 67343208
N-[4-[4-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]-N-methylmethanesulfonamide
CID 67323755
4-(benzenesulfonyl)-3-(1-benzyl-3-methylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 67345112
4-[4-(3-hydroxyphenyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexane-1-carbonitrile
CID 163210582
1-[4-[7-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]pyrrolidin-3-ol
CID 67343574
4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexane-1-carboxylic acid
CID 58394983
1-[4-[10-(benzenesulfonyl)-4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]piperidine-4-carbonitrile
CID 67347068
[4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]carbamic acid
CID 123475758
2-[4-[4-[4-(4-methylsulfonylphenyl)phenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile
CID 135142447
2-[4-[4-(1-methylsulfonylazetidin-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile;molecular hydrogen
CID 142379859
3-[4-[4-(difluoromethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]propanenitrile
CID 58394646
N-methyl-1-[3-[4-(2-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclobutyl]methanesulfonamide
CID 156789286

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]pyrrolidine-3-carbonitrile?
The IUPAC name of 1-[4-[4-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]pyrrolidine-3-carbonitrile (CID 67347555) is 1-[4-[4-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]pyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-[4-[4-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]pyrrolidine-3-carbonitrile?
The canonical SMILES for 1-[4-[4-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]pyrrolidine-3-carbonitrile is N#CC1CCN(C2CCC(n3c(S(=O)(=O)c4ccccc4)nc4cnc5[nH]ccc5c43)CC2)C1.
What is the InChIKey of 1-[4-[4-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]pyrrolidine-3-carbonitrile?
The InChIKey is MZLLRIWNVOVMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2S/c26-14-17-11-13-30(16-17)18-6-8-19(9-7-18)31-23-21-10-12-27-24(21)28-15-22(23)29-25(31)34(32,33)20-4-2-1-3-5-20/h1-5,10,12,15,17-19H,6-9,11,13,16H2,(H,27,28).
What are the key properties of 1-[4-[4-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]pyrrolidine-3-carbonitrile?
1-[4-[4-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]pyrrolidine-3-carbonitrile has a molecular weight of 474.59 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]pyrrolidine-3-carbonitrile is sourced from PubChem (CID 67347555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).