2-(4-methylpiperazin-1-yl)-6,9,14,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11(16),12,14-octaene

C18H18N6 — CID 171053449

IUPAC2-(4-methylpiperazin-1-yl)-6,9,14,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11(16),12,14-octaene
SMILESCN1CCN(c2c3ccncc3nc3c2[nH]c2cnccc23)CC1
InChIInChI=1S/C18H18N6/c1-23-6-8-24(9-7-23)18-13-3-5-20-11-15(13)21-16-12-2-4-19-10-14(12)22-17(16)18/h2-5,10-11,22H,6-9H2,1H3
InChIKeyKXYXWEBCESCSAU-UHFFFAOYSA-N
MW318.38 g/mol
LogP2.41
Rot. Bonds1

About 2-(4-methylpiperazin-1-yl)-6,9,14,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11(16),12,14-octaene

2-(4-methylpiperazin-1-yl)-6,9,14,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11(16),12,14-octaene (PubChem CID 171053449) has the molecular formula C18H18N6 and a molecular weight of 318.38 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-6,9,14,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11(16),12,14-octaene.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-6,9,14,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11(16),12,14-octaene
PubChem CID171053449
Molecular FormulaC18H18N6
Molecular Weight318.38 g/mol
Exact Mass318.16
IUPAC Name2-(4-methylpiperazin-1-yl)-6,9,14,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11(16),12,14-octaene
SMILESCN1CCN(c2c3ccncc3nc3c2[nH]c2cnccc23)CC1
InChIInChI=1S/C18H18N6/c1-23-6-8-24(9-7-23)18-13-3-5-20-11-15(13)21-16-12-2-4-19-10-14(12)22-17(16)18/h2-5,10-11,22H,6-9H2,1H3
InChIKeyKXYXWEBCESCSAU-UHFFFAOYSA-N
XLogP2.41
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(4-methylpiperazin-1-yl)-6,9,14,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11(16),12,14-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-6,9,14,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11(16),12,14-octaene?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-6,9,14,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11(16),12,14-octaene (CID 171053449) is 2-(4-methylpiperazin-1-yl)-6,9,14,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11(16),12,14-octaene.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-6,9,14,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11(16),12,14-octaene?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-6,9,14,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11(16),12,14-octaene is CN1CCN(c2c3ccncc3nc3c2[nH]c2cnccc23)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-6,9,14,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11(16),12,14-octaene?
The InChIKey is KXYXWEBCESCSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6/c1-23-6-8-24(9-7-23)18-13-3-5-20-11-15(13)21-16-12-2-4-19-10-14(12)22-17(16)18/h2-5,10-11,22H,6-9H2,1H3.
What are the key properties of 2-(4-methylpiperazin-1-yl)-6,9,14,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11(16),12,14-octaene?
2-(4-methylpiperazin-1-yl)-6,9,14,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11(16),12,14-octaene has a molecular weight of 318.38 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-6,9,14,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11(16),12,14-octaene is sourced from PubChem (CID 171053449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).