1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-(2-phenylethyl)piperazin-2-one

C25H30N4O — CID 57383294

IUPAC1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-(2-phenylethyl)piperazin-2-one
SMILESCN1CCc2c(n(C)c3cc(N4CCN(CCc5ccccc5)CC4=O)ccc23)C1
InChIInChI=1S/C25H30N4O/c1-26-12-11-22-21-9-8-20(16-23(21)27(2)24(22)17-26)29-15-14-28(18-25(29)30)13-10-19-6-4-3-5-7-19/h3-9,16H,10-15,17-18H2,1-2H3
InChIKeyIKQSLXYAXTVNJA-UHFFFAOYSA-N
MW402.54 g/mol
LogP3.06
Rot. Bonds4

About 1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-(2-phenylethyl)piperazin-2-one

1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-(2-phenylethyl)piperazin-2-one (PubChem CID 57383294) has the molecular formula C25H30N4O and a molecular weight of 402.54 g/mol. Its IUPAC name is 1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-(2-phenylethyl)piperazin-2-one.

Molecular Properties

Compound Name1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-(2-phenylethyl)piperazin-2-one
PubChem CID57383294
Molecular FormulaC25H30N4O
Molecular Weight402.54 g/mol
Exact Mass402.24
IUPAC Name1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-(2-phenylethyl)piperazin-2-one
SMILESCN1CCc2c(n(C)c3cc(N4CCN(CCc5ccccc5)CC4=O)ccc23)C1
InChIInChI=1S/C25H30N4O/c1-26-12-11-22-21-9-8-20(16-23(21)27(2)24(22)17-26)29-15-14-28(18-25(29)30)13-10-19-6-4-3-5-7-19/h3-9,16H,10-15,17-18H2,1-2H3
InChIKeyIKQSLXYAXTVNJA-UHFFFAOYSA-N
XLogP3.06
TPSA31.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.06
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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Related Compounds

tert-butyl 5-methyl-7-[2-oxo-4-(2-phenylethyl)piperazin-1-yl]-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 67986818
4-[2-(4-iodophenyl)ethyl]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-8-yl)piperazin-2-one
CID 70805246
4-[2-(4-fluorophenyl)ethyl]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-8-yl)piperazin-2-one;dihydrochloride
CID 66874711
methane;1-(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)-4-(2-phenylethyl)piperazin-2-one
CID 159803460
4-[2-(4-fluorophenyl)ethyl]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indol-8-yl)piperazin-2-one
CID 66874766
tert-butyl 8-[4-[2-(4-chlorophenyl)ethyl]-2-oxopiperazin-1-yl]-6-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate
CID 66873906
4-[2-(4-fluorophenyl)ethyl]-1-(1,1,5-trimethyl-3,4-dihydro-2H-pyrido[4,3-b]indol-7-yl)piperazin-2-one;dihydrochloride
CID 67969363
1-(5-methyl-2-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl)-4-phenylmethoxypyridin-2-one
CID 90292347
1-[2-methyl-9-(trifluoromethyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl]-4-phenylmethoxypyridin-2-imine
CID 162560211
5-hydroxy-2-methyl-9-(2-phenylethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-8-carboxylic acid
CID 91355969
8-bromo-6-nitro-2-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-5-amine
CID 21253062
1-[2-amino-6-(2-phenylethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]ethanone
CID 65354678

Frequently Asked Questions

What is the IUPAC name of 1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-(2-phenylethyl)piperazin-2-one?
The IUPAC name of 1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-(2-phenylethyl)piperazin-2-one (CID 57383294) is 1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-(2-phenylethyl)piperazin-2-one.
What is the SMILES notation for 1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-(2-phenylethyl)piperazin-2-one?
The canonical SMILES for 1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-(2-phenylethyl)piperazin-2-one is CN1CCc2c(n(C)c3cc(N4CCN(CCc5ccccc5)CC4=O)ccc23)C1.
What is the InChIKey of 1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-(2-phenylethyl)piperazin-2-one?
The InChIKey is IKQSLXYAXTVNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O/c1-26-12-11-22-21-9-8-20(16-23(21)27(2)24(22)17-26)29-15-14-28(18-25(29)30)13-10-19-6-4-3-5-7-19/h3-9,16H,10-15,17-18H2,1-2H3.
What are the key properties of 1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-(2-phenylethyl)piperazin-2-one?
1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-(2-phenylethyl)piperazin-2-one has a molecular weight of 402.54 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-(2-phenylethyl)piperazin-2-one is sourced from PubChem (CID 57383294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).