[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]-(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-6-yl)methanone

C22H33N7O3S — CID 55653225

IUPAC[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]-(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-6-yl)methanone
SMILESCc1cc(C(=O)N2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)c2nc3n(c2n1)CCCCC3
InChIInChI=1S/C22H33N7O3S/c1-17-16-18(20-21(23-17)29-7-5-3-4-6-19(29)24-20)22(30)26-10-14-28(15-11-26)33(31,32)27-12-8-25(2)9-13-27/h16H,3-15H2,1-2H3
InChIKeyGGXGPBXLWNECNR-UHFFFAOYSA-N
MW475.62 g/mol
LogP0.72
Rot. Bonds3

About [4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]-(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-6-yl)methanone

[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]-(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-6-yl)methanone (PubChem CID 55653225) has the molecular formula C22H33N7O3S and a molecular weight of 475.62 g/mol. Its IUPAC name is [4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]-(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-6-yl)methanone.

Molecular Properties

Compound Name[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]-(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-6-yl)methanone
PubChem CID55653225
Molecular FormulaC22H33N7O3S
Molecular Weight475.62 g/mol
Exact Mass475.24
IUPAC Name[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]-(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-6-yl)methanone
SMILESCc1cc(C(=O)N2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)c2nc3n(c2n1)CCCCC3
InChIInChI=1S/C22H33N7O3S/c1-17-16-18(20-21(23-17)29-7-5-3-4-6-19(29)24-20)22(30)26-10-14-28(15-11-26)33(31,32)27-12-8-25(2)9-13-27/h16H,3-15H2,1-2H3
InChIKeyGGXGPBXLWNECNR-UHFFFAOYSA-N
XLogP0.72
TPSA94.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]-(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-6-yl)methanone?
The IUPAC name of [4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]-(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-6-yl)methanone (CID 55653225) is [4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]-(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-6-yl)methanone.
What is the SMILES notation for [4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]-(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-6-yl)methanone?
The canonical SMILES for [4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]-(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-6-yl)methanone is Cc1cc(C(=O)N2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)c2nc3n(c2n1)CCCCC3.
What is the InChIKey of [4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]-(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-6-yl)methanone?
The InChIKey is GGXGPBXLWNECNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N7O3S/c1-17-16-18(20-21(23-17)29-7-5-3-4-6-19(29)24-20)22(30)26-10-14-28(15-11-26)33(31,32)27-12-8-25(2)9-13-27/h16H,3-15H2,1-2H3.
What are the key properties of [4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]-(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-6-yl)methanone?
[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]-(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-6-yl)methanone has a molecular weight of 475.62 g/mol, XLogP of 0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]-(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-6-yl)methanone is sourced from PubChem (CID 55653225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).