14-[(4-methylpiperazin-1-yl)methyl]-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene

C17H19N7S — CID 135906656

IUPAC14-[(4-methylpiperazin-1-yl)methyl]-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene
SMILESCN1CCN(Cc2nnc3c4c(cnn23)Sc2ccccc2N4)CC1
InChIInChI=1S/C17H19N7S/c1-22-6-8-23(9-7-22)11-15-20-21-17-16-14(10-18-24(15)17)25-13-5-3-2-4-12(13)19-16/h2-5,10,19H,6-9,11H2,1H3
InChIKeyMIRPIRSKMBEKIC-UHFFFAOYSA-N
MW353.45 g/mol
LogP2.08
Rot. Bonds2

About 14-[(4-methylpiperazin-1-yl)methyl]-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene

14-[(4-methylpiperazin-1-yl)methyl]-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene (PubChem CID 135906656) has the molecular formula C17H19N7S and a molecular weight of 353.45 g/mol. Its IUPAC name is 14-[(4-methylpiperazin-1-yl)methyl]-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene.

Molecular Properties

Compound Name14-[(4-methylpiperazin-1-yl)methyl]-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene
PubChem CID135906656
Molecular FormulaC17H19N7S
Molecular Weight353.45 g/mol
Exact Mass353.14
IUPAC Name14-[(4-methylpiperazin-1-yl)methyl]-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene
SMILESCN1CCN(Cc2nnc3c4c(cnn23)Sc2ccccc2N4)CC1
InChIInChI=1S/C17H19N7S/c1-22-6-8-23(9-7-22)11-15-20-21-17-16-14(10-18-24(15)17)25-13-5-3-2-4-12(13)19-16/h2-5,10,19H,6-9,11H2,1H3
InChIKeyMIRPIRSKMBEKIC-UHFFFAOYSA-N
XLogP2.08
TPSA61.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 14-[(4-methylpiperazin-1-yl)methyl]-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-[(4-methylpiperazin-1-yl)methyl]-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene?
The IUPAC name of 14-[(4-methylpiperazin-1-yl)methyl]-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene (CID 135906656) is 14-[(4-methylpiperazin-1-yl)methyl]-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene.
What is the SMILES notation for 14-[(4-methylpiperazin-1-yl)methyl]-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene?
The canonical SMILES for 14-[(4-methylpiperazin-1-yl)methyl]-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene is CN1CCN(Cc2nnc3c4c(cnn23)Sc2ccccc2N4)CC1.
What is the InChIKey of 14-[(4-methylpiperazin-1-yl)methyl]-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene?
The InChIKey is MIRPIRSKMBEKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7S/c1-22-6-8-23(9-7-22)11-15-20-21-17-16-14(10-18-24(15)17)25-13-5-3-2-4-12(13)19-16/h2-5,10,19H,6-9,11H2,1H3.
What are the key properties of 14-[(4-methylpiperazin-1-yl)methyl]-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene?
14-[(4-methylpiperazin-1-yl)methyl]-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene has a molecular weight of 353.45 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[(4-methylpiperazin-1-yl)methyl]-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene is sourced from PubChem (CID 135906656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).