4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one

C25H31N5O3 — CID 91908715

IUPAC4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one
SMILESCOc1ccccc1N1CCN(C(=O)Cn2c(C)cc3nc4n(c(=O)c32)CCCCC4)CC1
InChIInChI=1S/C25H31N5O3/c1-18-16-19-24(25(32)29-11-7-3-4-10-22(29)26-19)30(18)17-23(31)28-14-12-27(13-15-28)20-8-5-6-9-21(20)33-2/h5-6,8-9,16H,3-4,7,10-15,17H2,1-2H3
InChIKeyXSSMWFCYDKMYPL-UHFFFAOYSA-N
MW449.56 g/mol
LogP2.59
Rot. Bonds4

About 4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one

4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one (PubChem CID 91908715) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is 4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one.

Molecular Properties

Compound Name4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one
PubChem CID91908715
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one
SMILESCOc1ccccc1N1CCN(C(=O)Cn2c(C)cc3nc4n(c(=O)c32)CCCCC4)CC1
InChIInChI=1S/C25H31N5O3/c1-18-16-19-24(25(32)29-11-7-3-4-10-22(29)26-19)30(18)17-23(31)28-14-12-27(13-15-28)20-8-5-6-9-21(20)33-2/h5-6,8-9,16H,3-4,7,10-15,17H2,1-2H3
InChIKeyXSSMWFCYDKMYPL-UHFFFAOYSA-N
XLogP2.59
TPSA72.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one?
The IUPAC name of 4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one (CID 91908715) is 4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one.
What is the SMILES notation for 4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one?
The canonical SMILES for 4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one is COc1ccccc1N1CCN(C(=O)Cn2c(C)cc3nc4n(c(=O)c32)CCCCC4)CC1.
What is the InChIKey of 4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one?
The InChIKey is XSSMWFCYDKMYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-18-16-19-24(25(32)29-11-7-3-4-10-22(29)26-19)30(18)17-23(31)28-14-12-27(13-15-28)20-8-5-6-9-21(20)33-2/h5-6,8-9,16H,3-4,7,10-15,17H2,1-2H3.
What are the key properties of 4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one?
4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one has a molecular weight of 449.56 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-1,4,8-triazatricyclo[7.5.0.03,7]tetradeca-3(7),5,8-trien-2-one is sourced from PubChem (CID 91908715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).