3-methyl-8-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one

C22H23N7O2 — CID 53149210

IUPAC3-methyl-8-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
SMILESCc1ccccc1N1CCN(C(=O)Cn2c(=O)c3nnc(C)n3c3ncccc32)CC1
InChIInChI=1S/C22H23N7O2/c1-15-6-3-4-7-17(15)26-10-12-27(13-11-26)19(30)14-28-18-8-5-9-23-20(18)29-16(2)24-25-21(29)22(28)31/h3-9H,10-14H2,1-2H3
InChIKeyQVRSRZZATZURLI-UHFFFAOYSA-N
MW417.47 g/mol
LogP1.40
Rot. Bonds3

About 3-methyl-8-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one

3-methyl-8-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one (PubChem CID 53149210) has the molecular formula C22H23N7O2 and a molecular weight of 417.47 g/mol. Its IUPAC name is 3-methyl-8-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one.

Molecular Properties

Compound Name3-methyl-8-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
PubChem CID53149210
Molecular FormulaC22H23N7O2
Molecular Weight417.47 g/mol
Exact Mass417.19
IUPAC Name3-methyl-8-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
SMILESCc1ccccc1N1CCN(C(=O)Cn2c(=O)c3nnc(C)n3c3ncccc32)CC1
InChIInChI=1S/C22H23N7O2/c1-15-6-3-4-7-17(15)26-10-12-27(13-11-26)19(30)14-28-18-8-5-9-23-20(18)29-16(2)24-25-21(29)22(28)31/h3-9H,10-14H2,1-2H3
InChIKeyQVRSRZZATZURLI-UHFFFAOYSA-N
XLogP1.40
TPSA88.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-methyl-8-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-8-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
CID 53149201
8-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
CID 22553372
N-butan-2-yl-2-(3-methyl-7-oxo-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide
CID 53149154
N-(4-methoxy-2-methylphenyl)-2-(3-methyl-7-oxo-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide
CID 53149214
2-(3-methyl-7-oxo-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 53149181
N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-(3-methyl-7-oxo-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide
CID 95097083
N-[(2,5-difluorophenyl)methyl]-2-(3-methyl-7-oxo-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide
CID 53149148
1-ethyl-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
CID 53061600
2-chloro-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 4741212
1-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 14615409
N-(2,6-dimethylphenyl)-2-(1-methyl-4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide
CID 53061517
1-[4-(2-methylphenyl)piperazin-1-yl]-2-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)ethanone
CID 13392863

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
The IUPAC name of 3-methyl-8-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one (CID 53149210) is 3-methyl-8-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one.
What is the SMILES notation for 3-methyl-8-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
The canonical SMILES for 3-methyl-8-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one is Cc1ccccc1N1CCN(C(=O)Cn2c(=O)c3nnc(C)n3c3ncccc32)CC1.
What is the InChIKey of 3-methyl-8-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
The InChIKey is QVRSRZZATZURLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O2/c1-15-6-3-4-7-17(15)26-10-12-27(13-11-26)19(30)14-28-18-8-5-9-23-20(18)29-16(2)24-25-21(29)22(28)31/h3-9H,10-14H2,1-2H3.
What are the key properties of 3-methyl-8-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one?
3-methyl-8-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one has a molecular weight of 417.47 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one is sourced from PubChem (CID 53149210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).