12-chloro-7-(4-methylpiperazin-1-yl)-2,3,4,5,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

C12H13ClN8 — CID 71548411

IUPAC12-chloro-7-(4-methylpiperazin-1-yl)-2,3,4,5,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCN1CCN(c2nc3ncc(Cl)cc3n3nnnc23)CC1
InChIInChI=1S/C12H13ClN8/c1-19-2-4-20(5-3-19)11-12-16-17-18-21(12)9-6-8(13)7-14-10(9)15-11/h6-7H,2-5H2,1H3
InChIKeyLCTNQWHKGUJFEH-UHFFFAOYSA-N
MW304.75 g/mol
LogP0.47
Rot. Bonds1

About 12-chloro-7-(4-methylpiperazin-1-yl)-2,3,4,5,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

12-chloro-7-(4-methylpiperazin-1-yl)-2,3,4,5,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (PubChem CID 71548411) has the molecular formula C12H13ClN8 and a molecular weight of 304.75 g/mol. Its IUPAC name is 12-chloro-7-(4-methylpiperazin-1-yl)-2,3,4,5,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.

Molecular Properties

Compound Name12-chloro-7-(4-methylpiperazin-1-yl)-2,3,4,5,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
PubChem CID71548411
Molecular FormulaC12H13ClN8
Molecular Weight304.75 g/mol
Exact Mass304.10
IUPAC Name12-chloro-7-(4-methylpiperazin-1-yl)-2,3,4,5,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCN1CCN(c2nc3ncc(Cl)cc3n3nnnc23)CC1
InChIInChI=1S/C12H13ClN8/c1-19-2-4-20(5-3-19)11-12-16-17-18-21(12)9-6-8(13)7-14-10(9)15-11/h6-7H,2-5H2,1H3
InChIKeyLCTNQWHKGUJFEH-UHFFFAOYSA-N
XLogP0.47
TPSA75.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.75
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 12-chloro-7-(4-methylpiperazin-1-yl)-2,3,4,5,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-chloro-7-(4-methylpiperazin-1-yl)-2,3,4,5,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The IUPAC name of 12-chloro-7-(4-methylpiperazin-1-yl)-2,3,4,5,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (CID 71548411) is 12-chloro-7-(4-methylpiperazin-1-yl)-2,3,4,5,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.
What is the SMILES notation for 12-chloro-7-(4-methylpiperazin-1-yl)-2,3,4,5,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The canonical SMILES for 12-chloro-7-(4-methylpiperazin-1-yl)-2,3,4,5,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is CN1CCN(c2nc3ncc(Cl)cc3n3nnnc23)CC1.
What is the InChIKey of 12-chloro-7-(4-methylpiperazin-1-yl)-2,3,4,5,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The InChIKey is LCTNQWHKGUJFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN8/c1-19-2-4-20(5-3-19)11-12-16-17-18-21(12)9-6-8(13)7-14-10(9)15-11/h6-7H,2-5H2,1H3.
What are the key properties of 12-chloro-7-(4-methylpiperazin-1-yl)-2,3,4,5,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
12-chloro-7-(4-methylpiperazin-1-yl)-2,3,4,5,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene has a molecular weight of 304.75 g/mol, XLogP of 0.47, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-7-(4-methylpiperazin-1-yl)-2,3,4,5,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is sourced from PubChem (CID 71548411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).