3-[4-(azidomethyl)piperidin-1-yl]-10-benzylsulfonyl-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene

C22H24N8O2S — CID 151848289

IUPAC3-[4-(azidomethyl)piperidin-1-yl]-10-benzylsulfonyl-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
SMILESCc1nc2cnc3c(ccn3S(=O)(=O)Cc3ccccc3)c2n1N1CCC(CN=[N+]=[N-])CC1
InChIInChI=1S/C22H24N8O2S/c1-16-26-20-14-24-22-19(9-12-29(22)33(31,32)15-18-5-3-2-4-6-18)21(20)30(16)28-10-7-17(8-11-28)13-25-27-23/h2-6,9,12,14,17H,7-8,10-11,13,15H2,1H3
InChIKeySICYHSAZTOPRAP-UHFFFAOYSA-N
MW464.56 g/mol
LogP3.73
Rot. Bonds6

About 3-[4-(azidomethyl)piperidin-1-yl]-10-benzylsulfonyl-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene

3-[4-(azidomethyl)piperidin-1-yl]-10-benzylsulfonyl-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene (PubChem CID 151848289) has the molecular formula C22H24N8O2S and a molecular weight of 464.56 g/mol. Its IUPAC name is 3-[4-(azidomethyl)piperidin-1-yl]-10-benzylsulfonyl-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene.

Molecular Properties

Compound Name3-[4-(azidomethyl)piperidin-1-yl]-10-benzylsulfonyl-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
PubChem CID151848289
Molecular FormulaC22H24N8O2S
Molecular Weight464.56 g/mol
Exact Mass464.17
IUPAC Name3-[4-(azidomethyl)piperidin-1-yl]-10-benzylsulfonyl-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
SMILESCc1nc2cnc3c(ccn3S(=O)(=O)Cc3ccccc3)c2n1N1CCC(CN=[N+]=[N-])CC1
InChIInChI=1S/C22H24N8O2S/c1-16-26-20-14-24-22-19(9-12-29(22)33(31,32)15-18-5-3-2-4-6-18)21(20)30(16)28-10-7-17(8-11-28)13-25-27-23/h2-6,9,12,14,17H,7-8,10-11,13,15H2,1H3
InChIKeySICYHSAZTOPRAP-UHFFFAOYSA-N
XLogP3.73
TPSA121.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(azidomethyl)piperidin-1-yl]-10-benzylsulfonyl-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The IUPAC name of 3-[4-(azidomethyl)piperidin-1-yl]-10-benzylsulfonyl-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene (CID 151848289) is 3-[4-(azidomethyl)piperidin-1-yl]-10-benzylsulfonyl-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene.
What is the SMILES notation for 3-[4-(azidomethyl)piperidin-1-yl]-10-benzylsulfonyl-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The canonical SMILES for 3-[4-(azidomethyl)piperidin-1-yl]-10-benzylsulfonyl-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene is Cc1nc2cnc3c(ccn3S(=O)(=O)Cc3ccccc3)c2n1N1CCC(CN=[N+]=[N-])CC1.
What is the InChIKey of 3-[4-(azidomethyl)piperidin-1-yl]-10-benzylsulfonyl-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The InChIKey is SICYHSAZTOPRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O2S/c1-16-26-20-14-24-22-19(9-12-29(22)33(31,32)15-18-5-3-2-4-6-18)21(20)30(16)28-10-7-17(8-11-28)13-25-27-23/h2-6,9,12,14,17H,7-8,10-11,13,15H2,1H3.
What are the key properties of 3-[4-(azidomethyl)piperidin-1-yl]-10-benzylsulfonyl-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
3-[4-(azidomethyl)piperidin-1-yl]-10-benzylsulfonyl-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene has a molecular weight of 464.56 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azidomethyl)piperidin-1-yl]-10-benzylsulfonyl-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene is sourced from PubChem (CID 151848289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).