1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pent-4-enylsulfonyl]azetidine-3-carbonitrile

C17H18N6O2S — CID 166936621

IUPAC1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pent-4-enylsulfonyl]azetidine-3-carbonitrile
SMILESC=C(CCCS(=O)(=O)N1CC(C#N)C1)n1cnc2cnc3[nH]ccc3c21
InChIInChI=1S/C17H18N6O2S/c1-12(3-2-6-26(24,25)22-9-13(7-18)10-22)23-11-21-15-8-20-17-14(16(15)23)4-5-19-17/h4-5,8,11,13H,1-3,6,9-10H2,(H,19,20)
InChIKeyZMUIWEFIJKYQLY-UHFFFAOYSA-N
MW370.44 g/mol
LogP1.95
Rot. Bonds6

About 1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pent-4-enylsulfonyl]azetidine-3-carbonitrile

1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pent-4-enylsulfonyl]azetidine-3-carbonitrile (PubChem CID 166936621) has the molecular formula C17H18N6O2S and a molecular weight of 370.44 g/mol. Its IUPAC name is 1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pent-4-enylsulfonyl]azetidine-3-carbonitrile.

Molecular Properties

Compound Name1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pent-4-enylsulfonyl]azetidine-3-carbonitrile
PubChem CID166936621
Molecular FormulaC17H18N6O2S
Molecular Weight370.44 g/mol
Exact Mass370.12
IUPAC Name1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pent-4-enylsulfonyl]azetidine-3-carbonitrile
SMILESC=C(CCCS(=O)(=O)N1CC(C#N)C1)n1cnc2cnc3[nH]ccc3c21
InChIInChI=1S/C17H18N6O2S/c1-12(3-2-6-26(24,25)22-9-13(7-18)10-22)23-11-21-15-8-20-17-14(16(15)23)4-5-19-17/h4-5,8,11,13H,1-3,6,9-10H2,(H,19,20)
InChIKeyZMUIWEFIJKYQLY-UHFFFAOYSA-N
XLogP1.95
TPSA107.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pent-4-enylsulfonyl]azetidine-3-carbonitrile with MolForge

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Related Compounds

3,3,3-trifluoro-N-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-3-enyl]propane-1-sulfonamide
CID 166936242
2-methyl-N-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-3-enyl]propane-1-sulfonamide
CID 166936382
3-methoxy-N-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-1-en-2-yl]propane-1-sulfonamide
CID 170373786
3-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile
CID 67343448
3-(1-cyclopropylsulfonylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395032
2,2-dimethyl-3-oxo-3-[(3R)-3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile
CID 58394521
1-cyclopropyl-3-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-1-en-2-yl]urea
CID 170452122
4-oxo-5-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-1-bicyclo[1.1.1]pentanyl]pentanenitrile
CID 163894586
1-[(3R)-3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidine-1-carbonyl]cyclobutane-1-carbonitrile
CID 58394644
N,N-dimethyl-2-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]acetamide
CID 67352630
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
3-(1-benzylazetidin-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58394456

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pent-4-enylsulfonyl]azetidine-3-carbonitrile?
The IUPAC name of 1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pent-4-enylsulfonyl]azetidine-3-carbonitrile (CID 166936621) is 1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pent-4-enylsulfonyl]azetidine-3-carbonitrile.
What is the SMILES notation for 1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pent-4-enylsulfonyl]azetidine-3-carbonitrile?
The canonical SMILES for 1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pent-4-enylsulfonyl]azetidine-3-carbonitrile is C=C(CCCS(=O)(=O)N1CC(C#N)C1)n1cnc2cnc3[nH]ccc3c21.
What is the InChIKey of 1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pent-4-enylsulfonyl]azetidine-3-carbonitrile?
The InChIKey is ZMUIWEFIJKYQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O2S/c1-12(3-2-6-26(24,25)22-9-13(7-18)10-22)23-11-21-15-8-20-17-14(16(15)23)4-5-19-17/h4-5,8,11,13H,1-3,6,9-10H2,(H,19,20).
What are the key properties of 1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pent-4-enylsulfonyl]azetidine-3-carbonitrile?
1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pent-4-enylsulfonyl]azetidine-3-carbonitrile has a molecular weight of 370.44 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pent-4-enylsulfonyl]azetidine-3-carbonitrile is sourced from PubChem (CID 166936621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).