2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene

C19H22N6O — CID 43816924

IUPAC2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
SMILESCOc1ccc(N2CCN(c3c4c(nc5ncnn35)CCC4)CC2)cc1
InChIInChI=1S/C19H22N6O/c1-26-15-7-5-14(6-8-15)23-9-11-24(12-10-23)18-16-3-2-4-17(16)22-19-20-13-21-25(18)19/h5-8,13H,2-4,9-12H2,1H3
InChIKeyJGIVAUSBTDSOOL-UHFFFAOYSA-N
MW350.43 g/mol
LogP1.95
Rot. Bonds3

About 2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene

2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene (PubChem CID 43816924) has the molecular formula C19H22N6O and a molecular weight of 350.43 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
PubChem CID43816924
Molecular FormulaC19H22N6O
Molecular Weight350.43 g/mol
Exact Mass350.19
IUPAC Name2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
SMILESCOc1ccc(N2CCN(c3c4c(nc5ncnn35)CCC4)CC2)cc1
InChIInChI=1S/C19H22N6O/c1-26-15-7-5-14(6-8-15)23-9-11-24(12-10-23)18-16-3-2-4-17(16)22-19-20-13-21-25(18)19/h5-8,13H,2-4,9-12H2,1H3
InChIKeyJGIVAUSBTDSOOL-UHFFFAOYSA-N
XLogP1.95
TPSA58.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

6-methyl-9-(4-phenylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline
CID 655877
N-(3,5-dimethoxyphenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
CID 44753836
tert-butyl 4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)piperazine-1-carboxylate
CID 46096757
N-cyclopropyl-1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidine-4-carboxamide
CID 43816965
9-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline
CID 46109348
N-(4-methylcyclohexyl)-1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidine-4-carboxamide
CID 24793485
1-(4-methoxyphenyl)piperidine
CID 10130315
3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]-4-methyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine
CID 66498872
12-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 78898509
2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 135514886
N-(2-phenylethyl)-1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidine-4-carboxamide
CID 43816956
ethyl 2-[7-[4-(4-acetylphenyl)piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate
CID 46094491

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
The IUPAC name of 2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene (CID 43816924) is 2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
The canonical SMILES for 2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene is COc1ccc(N2CCN(c3c4c(nc5ncnn35)CCC4)CC2)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
The InChIKey is JGIVAUSBTDSOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O/c1-26-15-7-5-14(6-8-15)23-9-11-24(12-10-23)18-16-3-2-4-17(16)22-19-20-13-21-25(18)19/h5-8,13H,2-4,9-12H2,1H3.
What are the key properties of 2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene has a molecular weight of 350.43 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene is sourced from PubChem (CID 43816924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).