4-(4-methylpiperazin-1-yl)-1,3,6,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile

C19H17N7 — CID 118509916

IUPAC4-(4-methylpiperazin-1-yl)-1,3,6,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile
SMILESCN1CCN(c2cnc3cc(C#N)c4nc5ccccc5n4c3n2)CC1
InChIInChI=1S/C19H17N7/c1-24-6-8-25(9-7-24)17-12-21-15-10-13(11-20)18-22-14-4-2-3-5-16(14)26(18)19(15)23-17/h2-5,10,12H,6-9H2,1H3
InChIKeyFGKAAKNVTYLKKW-UHFFFAOYSA-N
MW343.39 g/mol
LogP2.05
Rot. Bonds1

About 4-(4-methylpiperazin-1-yl)-1,3,6,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile

4-(4-methylpiperazin-1-yl)-1,3,6,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile (PubChem CID 118509916) has the molecular formula C19H17N7 and a molecular weight of 343.39 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-1,3,6,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-1,3,6,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile
PubChem CID118509916
Molecular FormulaC19H17N7
Molecular Weight343.39 g/mol
Exact Mass343.15
IUPAC Name4-(4-methylpiperazin-1-yl)-1,3,6,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile
SMILESCN1CCN(c2cnc3cc(C#N)c4nc5ccccc5n4c3n2)CC1
InChIInChI=1S/C19H17N7/c1-24-6-8-25(9-7-24)17-12-21-15-10-13(11-20)18-22-14-4-2-3-5-16(14)26(18)19(15)23-17/h2-5,10,12H,6-9H2,1H3
InChIKeyFGKAAKNVTYLKKW-UHFFFAOYSA-N
XLogP2.05
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-(4-methylpiperazin-1-yl)-1,3,6,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)-1,3,6,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-1,3,6,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile (CID 118509916) is 4-(4-methylpiperazin-1-yl)-1,3,6,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-1,3,6,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-1,3,6,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile is CN1CCN(c2cnc3cc(C#N)c4nc5ccccc5n4c3n2)CC1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-1,3,6,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile?
The InChIKey is FGKAAKNVTYLKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7/c1-24-6-8-25(9-7-24)17-12-21-15-10-13(11-20)18-22-14-4-2-3-5-16(14)26(18)19(15)23-17/h2-5,10,12H,6-9H2,1H3.
What are the key properties of 4-(4-methylpiperazin-1-yl)-1,3,6,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile?
4-(4-methylpiperazin-1-yl)-1,3,6,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile has a molecular weight of 343.39 g/mol, XLogP of 2.05, 1 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)-1,3,6,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,8,10,12,14,16-octaene-9-carbonitrile is sourced from PubChem (CID 118509916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).