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

C18H23N7O2 — CID 53149201

IUPAC3-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
SMILESCc1nnc2c(=O)n(CC(=O)N3CCN(C(C)C)CC3)c3cccnc3n12
InChIInChI=1S/C18H23N7O2/c1-12(2)22-7-9-23(10-8-22)15(26)11-24-14-5-4-6-19-16(14)25-13(3)20-21-17(25)18(24)27/h4-6,12H,7-11H2,1-3H3
InChIKeyNTJFKVCECGXHLM-UHFFFAOYSA-N
MW369.43 g/mol
LogP0.30
Rot. Bonds3

About 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

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 (PubChem CID 53149201) has the molecular formula C18H23N7O2 and a molecular weight of 369.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID53149201
Molecular FormulaC18H23N7O2
Molecular Weight369.43 g/mol
Exact Mass369.19
IUPAC Name3-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
SMILESCc1nnc2c(=O)n(CC(=O)N3CCN(C(C)C)CC3)c3cccnc3n12
InChIInChI=1S/C18H23N7O2/c1-12(2)22-7-9-23(10-8-22)15(26)11-24-14-5-4-6-19-16(14)25-13(3)20-21-17(25)18(24)27/h4-6,12H,7-11H2,1-3H3
InChIKeyNTJFKVCECGXHLM-UHFFFAOYSA-N
XLogP0.30
TPSA88.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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-[(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
1-(2-oxo-2-piperidin-1-ylethyl)-3-propan-2-ylimidazo[4,5-b]pyridin-2-one
CID 16667871
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
1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-propan-2-ylimidazo[4,5-b]pyridin-2-one
CID 16668407
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
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-[2-(2-oxo-3-propan-2-ylimidazo[4,5-b]pyridin-1-yl)acetyl]piperidine-4-carboxamide
CID 16669007
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
1-ethyl-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
CID 53061600
1-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-4-prop-2-enylquinoxaline-2,3-dione
CID 50802539

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nnc2c(=O)n(CC(=O)N3CCN(C(C)C)CC3)c3cccnc3n12.
What is the InChIKey of 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?
The InChIKey is NTJFKVCECGXHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O2/c1-12(2)22-7-9-23(10-8-22)15(26)11-24-14-5-4-6-19-16(14)25-13(3)20-21-17(25)18(24)27/h4-6,12H,7-11H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 369.43 g/mol, XLogP of 0.30, 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-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 is sourced from PubChem (CID 53149201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).