2-[4-(2-methoxyphenyl)piperazin-1-yl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene

C21H24N4O — CID 19419834

IUPAC2-[4-(2-methoxyphenyl)piperazin-1-yl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESCOc1ccccc1N1CCN(c2nc3cccc4c3n2CCC4)CC1
InChIInChI=1S/C21H24N4O/c1-26-19-10-3-2-9-18(19)23-12-14-24(15-13-23)21-22-17-8-4-6-16-7-5-11-25(21)20(16)17/h2-4,6,8-10H,5,7,11-15H2,1H3
InChIKeyITVWKBZVYHITEW-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.32
Rot. Bonds3

About 2-[4-(2-methoxyphenyl)piperazin-1-yl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene

2-[4-(2-methoxyphenyl)piperazin-1-yl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (PubChem CID 19419834) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-[4-(2-methoxyphenyl)piperazin-1-yl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene.

Molecular Properties

Compound Name2-[4-(2-methoxyphenyl)piperazin-1-yl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
PubChem CID19419834
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name2-[4-(2-methoxyphenyl)piperazin-1-yl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESCOc1ccccc1N1CCN(c2nc3cccc4c3n2CCC4)CC1
InChIInChI=1S/C21H24N4O/c1-26-19-10-3-2-9-18(19)23-12-14-24(15-13-23)21-22-17-8-4-6-16-7-5-11-25(21)20(16)17/h2-4,6,8-10H,5,7,11-15H2,1H3
InChIKeyITVWKBZVYHITEW-UHFFFAOYSA-N
XLogP3.32
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-ethynyl-4-(2-methoxyphenyl)piperazine
CID 67760707
3-ethyl-5-[4-(2-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline
CID 20927489
1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-ylmethanol
CID 46707887
(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 2442399
16-(2-methoxyphenyl)-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
CID 86134682
1-(3,4-dihydro-2H-quinolin-1-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 56690048
6,7-dimethoxy-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine
CID 3076908
7-methoxy-1-methyl-2-piperazin-1-ylbenzimidazole
CID 84632352
1-(2-methoxyphenyl)-4-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazine
CID 7441356
1-(2-methoxyphenyl)-4-nitrosopiperazine
CID 154814146
4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(3-methylphenyl)quinazoline
CID 22330526
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1-methylbenzimidazol-2-amine
CID 10109444

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxyphenyl)piperazin-1-yl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The IUPAC name of 2-[4-(2-methoxyphenyl)piperazin-1-yl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (CID 19419834) is 2-[4-(2-methoxyphenyl)piperazin-1-yl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene.
What is the SMILES notation for 2-[4-(2-methoxyphenyl)piperazin-1-yl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The canonical SMILES for 2-[4-(2-methoxyphenyl)piperazin-1-yl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is COc1ccccc1N1CCN(c2nc3cccc4c3n2CCC4)CC1.
What is the InChIKey of 2-[4-(2-methoxyphenyl)piperazin-1-yl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The InChIKey is ITVWKBZVYHITEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O/c1-26-19-10-3-2-9-18(19)23-12-14-24(15-13-23)21-22-17-8-4-6-16-7-5-11-25(21)20(16)17/h2-4,6,8-10H,5,7,11-15H2,1H3.
What are the key properties of 2-[4-(2-methoxyphenyl)piperazin-1-yl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
2-[4-(2-methoxyphenyl)piperazin-1-yl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene has a molecular weight of 348.45 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methoxyphenyl)piperazin-1-yl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is sourced from PubChem (CID 19419834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).