8-methyl-9-methylidene-5-(4-methylpiperazin-1-yl)-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene

C20H32N6 — CID 167173323

IUPAC8-methyl-9-methylidene-5-(4-methylpiperazin-1-yl)-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
SMILESC=C1C2CN(C(C)C)CCN2c2ncc(N3CCN(C)CC3)cc2N1C
InChIInChI=1S/C20H32N6/c1-15(2)25-10-11-26-19(14-25)16(3)23(5)18-12-17(13-21-20(18)26)24-8-6-22(4)7-9-24/h12-13,15,19H,3,6-11,14H2,1-2,4-5H3
InChIKeyHWFIKVFSGZVCLG-UHFFFAOYSA-N
MW356.52 g/mol
LogP1.70
Rot. Bonds2

About 8-methyl-9-methylidene-5-(4-methylpiperazin-1-yl)-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene

8-methyl-9-methylidene-5-(4-methylpiperazin-1-yl)-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene (PubChem CID 167173323) has the molecular formula C20H32N6 and a molecular weight of 356.52 g/mol. Its IUPAC name is 8-methyl-9-methylidene-5-(4-methylpiperazin-1-yl)-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene.

Molecular Properties

Compound Name8-methyl-9-methylidene-5-(4-methylpiperazin-1-yl)-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
PubChem CID167173323
Molecular FormulaC20H32N6
Molecular Weight356.52 g/mol
Exact Mass356.27
IUPAC Name8-methyl-9-methylidene-5-(4-methylpiperazin-1-yl)-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
SMILESC=C1C2CN(C(C)C)CCN2c2ncc(N3CCN(C)CC3)cc2N1C
InChIInChI=1S/C20H32N6/c1-15(2)25-10-11-26-19(14-25)16(3)23(5)18-12-17(13-21-20(18)26)24-8-6-22(4)7-9-24/h12-13,15,19H,3,6-11,14H2,1-2,4-5H3
InChIKeyHWFIKVFSGZVCLG-UHFFFAOYSA-N
XLogP1.70
TPSA29.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.52
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-9-methylidene-5-(4-methylpiperazin-1-yl)-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene?
The IUPAC name of 8-methyl-9-methylidene-5-(4-methylpiperazin-1-yl)-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene (CID 167173323) is 8-methyl-9-methylidene-5-(4-methylpiperazin-1-yl)-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene.
What is the SMILES notation for 8-methyl-9-methylidene-5-(4-methylpiperazin-1-yl)-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene?
The canonical SMILES for 8-methyl-9-methylidene-5-(4-methylpiperazin-1-yl)-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene is C=C1C2CN(C(C)C)CCN2c2ncc(N3CCN(C)CC3)cc2N1C.
What is the InChIKey of 8-methyl-9-methylidene-5-(4-methylpiperazin-1-yl)-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene?
The InChIKey is HWFIKVFSGZVCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6/c1-15(2)25-10-11-26-19(14-25)16(3)23(5)18-12-17(13-21-20(18)26)24-8-6-22(4)7-9-24/h12-13,15,19H,3,6-11,14H2,1-2,4-5H3.
What are the key properties of 8-methyl-9-methylidene-5-(4-methylpiperazin-1-yl)-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene?
8-methyl-9-methylidene-5-(4-methylpiperazin-1-yl)-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene has a molecular weight of 356.52 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-9-methylidene-5-(4-methylpiperazin-1-yl)-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene is sourced from PubChem (CID 167173323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).