4,11,13-trimethyl-6-[4-(2-methylphenyl)piperazin-1-yl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene

C23H26N6 — CID 666069

IUPAC4,11,13-trimethyl-6-[4-(2-methylphenyl)piperazin-1-yl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene
SMILESCc1cc(C)c2c(n1)nn1c(N3CCN(c4ccccc4C)CC3)cc(C)nc21
InChIInChI=1S/C23H26N6/c1-15-7-5-6-8-19(15)27-9-11-28(12-10-27)20-14-18(4)25-23-21-16(2)13-17(3)24-22(21)26-29(20)23/h5-8,13-14H,9-12H2,1-4H3
InChIKeyKHXMHVDDVSDBOC-UHFFFAOYSA-N
MW386.50 g/mol
LogP3.84
Rot. Bonds2

About 4,11,13-trimethyl-6-[4-(2-methylphenyl)piperazin-1-yl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene

4,11,13-trimethyl-6-[4-(2-methylphenyl)piperazin-1-yl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene (PubChem CID 666069) has the molecular formula C23H26N6 and a molecular weight of 386.50 g/mol. Its IUPAC name is 4,11,13-trimethyl-6-[4-(2-methylphenyl)piperazin-1-yl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene.

Molecular Properties

Compound Name4,11,13-trimethyl-6-[4-(2-methylphenyl)piperazin-1-yl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene
PubChem CID666069
Molecular FormulaC23H26N6
Molecular Weight386.50 g/mol
Exact Mass386.22
IUPAC Name4,11,13-trimethyl-6-[4-(2-methylphenyl)piperazin-1-yl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene
SMILESCc1cc(C)c2c(n1)nn1c(N3CCN(c4ccccc4C)CC3)cc(C)nc21
InChIInChI=1S/C23H26N6/c1-15-7-5-6-8-19(15)27-9-11-28(12-10-27)20-14-18(4)25-23-21-16(2)13-17(3)24-22(21)26-29(20)23/h5-8,13-14H,9-12H2,1-4H3
InChIKeyKHXMHVDDVSDBOC-UHFFFAOYSA-N
XLogP3.84
TPSA49.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4,11,13-trimethyl-6-[4-(2-methylphenyl)piperazin-1-yl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,11,13-trimethyl-6-[4-(2-methylphenyl)piperazin-1-yl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene?
The IUPAC name of 4,11,13-trimethyl-6-[4-(2-methylphenyl)piperazin-1-yl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene (CID 666069) is 4,11,13-trimethyl-6-[4-(2-methylphenyl)piperazin-1-yl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene.
What is the SMILES notation for 4,11,13-trimethyl-6-[4-(2-methylphenyl)piperazin-1-yl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene?
The canonical SMILES for 4,11,13-trimethyl-6-[4-(2-methylphenyl)piperazin-1-yl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene is Cc1cc(C)c2c(n1)nn1c(N3CCN(c4ccccc4C)CC3)cc(C)nc21.
What is the InChIKey of 4,11,13-trimethyl-6-[4-(2-methylphenyl)piperazin-1-yl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene?
The InChIKey is KHXMHVDDVSDBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6/c1-15-7-5-6-8-19(15)27-9-11-28(12-10-27)20-14-18(4)25-23-21-16(2)13-17(3)24-22(21)26-29(20)23/h5-8,13-14H,9-12H2,1-4H3.
What are the key properties of 4,11,13-trimethyl-6-[4-(2-methylphenyl)piperazin-1-yl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene?
4,11,13-trimethyl-6-[4-(2-methylphenyl)piperazin-1-yl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene has a molecular weight of 386.50 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11,13-trimethyl-6-[4-(2-methylphenyl)piperazin-1-yl]-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene is sourced from PubChem (CID 666069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).