10-cyclopenta-1,3-dien-1-yl-3,8-dimethyl-5-(4-methylpiperazin-1-yl)-7,8-dihydro-3H-[1,2,3,5]tetrazino[1,6-a]azocine

C20H28N6 — CID 123899440

IUPAC10-cyclopenta-1,3-dien-1-yl-3,8-dimethyl-5-(4-methylpiperazin-1-yl)-7,8-dihydro-3H-[1,2,3,5]tetrazino[1,6-a]azocine
SMILESCC1C=C(C2=CC=CC2)N2N=NC(C)N=C2C(N2CCN(C)CC2)=CC1
InChIInChI=1S/C20H28N6/c1-15-8-9-18(25-12-10-24(3)11-13-25)20-21-16(2)22-23-26(20)19(14-15)17-6-4-5-7-17/h4-6,9,14-16H,7-8,10-13H2,1-3H3
InChIKeyUWGLBRIEEAWNBZ-UHFFFAOYSA-N
MW352.49 g/mol
LogP3.36
Rot. Bonds2

About 10-cyclopenta-1,3-dien-1-yl-3,8-dimethyl-5-(4-methylpiperazin-1-yl)-7,8-dihydro-3H-[1,2,3,5]tetrazino[1,6-a]azocine

10-cyclopenta-1,3-dien-1-yl-3,8-dimethyl-5-(4-methylpiperazin-1-yl)-7,8-dihydro-3H-[1,2,3,5]tetrazino[1,6-a]azocine (PubChem CID 123899440) has the molecular formula C20H28N6 and a molecular weight of 352.49 g/mol. Its IUPAC name is 10-cyclopenta-1,3-dien-1-yl-3,8-dimethyl-5-(4-methylpiperazin-1-yl)-7,8-dihydro-3H-[1,2,3,5]tetrazino[1,6-a]azocine.

Molecular Properties

Compound Name10-cyclopenta-1,3-dien-1-yl-3,8-dimethyl-5-(4-methylpiperazin-1-yl)-7,8-dihydro-3H-[1,2,3,5]tetrazino[1,6-a]azocine
PubChem CID123899440
Molecular FormulaC20H28N6
Molecular Weight352.49 g/mol
Exact Mass352.24
IUPAC Name10-cyclopenta-1,3-dien-1-yl-3,8-dimethyl-5-(4-methylpiperazin-1-yl)-7,8-dihydro-3H-[1,2,3,5]tetrazino[1,6-a]azocine
SMILESCC1C=C(C2=CC=CC2)N2N=NC(C)N=C2C(N2CCN(C)CC2)=CC1
InChIInChI=1S/C20H28N6/c1-15-8-9-18(25-12-10-24(3)11-13-25)20-21-16(2)22-23-26(20)19(14-15)17-6-4-5-7-17/h4-6,9,14-16H,7-8,10-13H2,1-3H3
InChIKeyUWGLBRIEEAWNBZ-UHFFFAOYSA-N
XLogP3.36
TPSA46.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.49
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 10-cyclopenta-1,3-dien-1-yl-3,8-dimethyl-5-(4-methylpiperazin-1-yl)-7,8-dihydro-3H-[1,2,3,5]tetrazino[1,6-a]azocine with MolForge

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Related Compounds

2,3,8-trimethyl-11-(4-methylpiperazin-1-yl)-6-(2-methylpropyl)-8,9-dihydro-2H-pyrimido[1,2-a]azocine
CID 123920180
(3E)-5-[4-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]piperazin-1-yl]-5-methyliminopenta-1,3-dien-3-amine
CID 142085184
Ethane;4-(5-methylidenecyclopenta-1,3-dien-1-yl)-1-(4-methylpiperazin-1-yl)-6,7-dihydropyrrolo[1,2-a]pyrazine
CID 144250587
4-(5-Methylidenecyclopenta-1,3-dien-1-yl)-1-(4-methylpiperazin-1-yl)-6,7-dihydropyrrolo[1,2-a]pyrazine
CID 144250588

Frequently Asked Questions

What is the IUPAC name of 10-cyclopenta-1,3-dien-1-yl-3,8-dimethyl-5-(4-methylpiperazin-1-yl)-7,8-dihydro-3H-[1,2,3,5]tetrazino[1,6-a]azocine?
The IUPAC name of 10-cyclopenta-1,3-dien-1-yl-3,8-dimethyl-5-(4-methylpiperazin-1-yl)-7,8-dihydro-3H-[1,2,3,5]tetrazino[1,6-a]azocine (CID 123899440) is 10-cyclopenta-1,3-dien-1-yl-3,8-dimethyl-5-(4-methylpiperazin-1-yl)-7,8-dihydro-3H-[1,2,3,5]tetrazino[1,6-a]azocine.
What is the SMILES notation for 10-cyclopenta-1,3-dien-1-yl-3,8-dimethyl-5-(4-methylpiperazin-1-yl)-7,8-dihydro-3H-[1,2,3,5]tetrazino[1,6-a]azocine?
The canonical SMILES for 10-cyclopenta-1,3-dien-1-yl-3,8-dimethyl-5-(4-methylpiperazin-1-yl)-7,8-dihydro-3H-[1,2,3,5]tetrazino[1,6-a]azocine is CC1C=C(C2=CC=CC2)N2N=NC(C)N=C2C(N2CCN(C)CC2)=CC1.
What is the InChIKey of 10-cyclopenta-1,3-dien-1-yl-3,8-dimethyl-5-(4-methylpiperazin-1-yl)-7,8-dihydro-3H-[1,2,3,5]tetrazino[1,6-a]azocine?
The InChIKey is UWGLBRIEEAWNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6/c1-15-8-9-18(25-12-10-24(3)11-13-25)20-21-16(2)22-23-26(20)19(14-15)17-6-4-5-7-17/h4-6,9,14-16H,7-8,10-13H2,1-3H3.
What are the key properties of 10-cyclopenta-1,3-dien-1-yl-3,8-dimethyl-5-(4-methylpiperazin-1-yl)-7,8-dihydro-3H-[1,2,3,5]tetrazino[1,6-a]azocine?
10-cyclopenta-1,3-dien-1-yl-3,8-dimethyl-5-(4-methylpiperazin-1-yl)-7,8-dihydro-3H-[1,2,3,5]tetrazino[1,6-a]azocine has a molecular weight of 352.49 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-cyclopenta-1,3-dien-1-yl-3,8-dimethyl-5-(4-methylpiperazin-1-yl)-7,8-dihydro-3H-[1,2,3,5]tetrazino[1,6-a]azocine is sourced from PubChem (CID 123899440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).