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

C25H31N3O — CID 10475467

IUPAC3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESCOc1ccccc1N1CCN(CCc2c(C)n3c4c(cccc24)CCC3)CC1
InChIInChI=1S/C25H31N3O/c1-19-21(22-9-5-7-20-8-6-13-28(19)25(20)22)12-14-26-15-17-27(18-16-26)23-10-3-4-11-24(23)29-2/h3-5,7,9-11H,6,8,12-18H2,1-2H3
InChIKeyQNGSDOBBKIJDAT-UHFFFAOYSA-N
MW389.54 g/mol
LogP4.27
Rot. Bonds5

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

3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (PubChem CID 10475467) has the molecular formula C25H31N3O and a molecular weight of 389.54 g/mol. Its IUPAC name is 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene.

Molecular Properties

Compound Name3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
PubChem CID10475467
Molecular FormulaC25H31N3O
Molecular Weight389.54 g/mol
Exact Mass389.25
IUPAC Name3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESCOc1ccccc1N1CCN(CCc2c(C)n3c4c(cccc24)CCC3)CC1
InChIInChI=1S/C25H31N3O/c1-19-21(22-9-5-7-20-8-6-13-28(19)25(20)22)12-14-26-15-17-27(18-16-26)23-10-3-4-11-24(23)29-2/h3-5,7,9-11H,6,8,12-18H2,1-2H3
InChIKeyQNGSDOBBKIJDAT-UHFFFAOYSA-N
XLogP4.27
TPSA20.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The IUPAC name of 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (CID 10475467) is 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene.
What is the SMILES notation for 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The canonical SMILES for 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is COc1ccccc1N1CCN(CCc2c(C)n3c4c(cccc24)CCC3)CC1.
What is the InChIKey of 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The InChIKey is QNGSDOBBKIJDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O/c1-19-21(22-9-5-7-20-8-6-13-28(19)25(20)22)12-14-26-15-17-27(18-16-26)23-10-3-4-11-24(23)29-2/h3-5,7,9-11H,6,8,12-18H2,1-2H3.
What are the key properties of 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene has a molecular weight of 389.54 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is sourced from PubChem (CID 10475467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).