3,6,6-trimethyl-2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-5,7-dihydro-1H-indol-4-one

C26H31N5O3 — CID 24611531

IUPAC3,6,6-trimethyl-2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-5,7-dihydro-1H-indol-4-one
SMILESCc1ccc(-c2noc(CN3CCN(C(=O)c4[nH]c5c(c4C)C(=O)CC(C)(C)C5)CC3)n2)cc1
InChIInChI=1S/C26H31N5O3/c1-16-5-7-18(8-6-16)24-28-21(34-29-24)15-30-9-11-31(12-10-30)25(33)23-17(2)22-19(27-23)13-26(3,4)14-20(22)32/h5-8,27H,9-15H2,1-4H3
InChIKeyDJZOMHHDCCTNGA-UHFFFAOYSA-N
MW461.57 g/mol
LogP3.79
Rot. Bonds4

About 3,6,6-trimethyl-2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-5,7-dihydro-1H-indol-4-one

3,6,6-trimethyl-2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-5,7-dihydro-1H-indol-4-one (PubChem CID 24611531) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is 3,6,6-trimethyl-2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-5,7-dihydro-1H-indol-4-one.

Molecular Properties

Compound Name3,6,6-trimethyl-2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-5,7-dihydro-1H-indol-4-one
PubChem CID24611531
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC Name3,6,6-trimethyl-2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-5,7-dihydro-1H-indol-4-one
SMILESCc1ccc(-c2noc(CN3CCN(C(=O)c4[nH]c5c(c4C)C(=O)CC(C)(C)C5)CC3)n2)cc1
InChIInChI=1S/C26H31N5O3/c1-16-5-7-18(8-6-16)24-28-21(34-29-24)15-30-9-11-31(12-10-30)25(33)23-17(2)22-19(27-23)13-26(3,4)14-20(22)32/h5-8,27H,9-15H2,1-4H3
InChIKeyDJZOMHHDCCTNGA-UHFFFAOYSA-N
XLogP3.79
TPSA95.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,6,6-trimethyl-2-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-5,7-dihydro-1H-indol-4-one
CID 24515286
1-[2,4-dimethyl-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 16606413
3,4-dimethyl-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 112831993
3-methyl-3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-4H-isochromen-1-one
CID 55524559
[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
CID 134042190
4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 24611509
2-amino-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone;dihydrochloride
CID 119840001
(3-methyl-1-benzothiophen-2-yl)-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 24611549
(2,5-difluorophenyl)-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 25492765
[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 31695976
methyl 2-methyl-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-4-propyl-1H-pyrrole-3-carboxylate
CID 55832095
(5-amino-2-methylphenyl)-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone;dihydrochloride
CID 120640919

Frequently Asked Questions

What is the IUPAC name of 3,6,6-trimethyl-2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-5,7-dihydro-1H-indol-4-one?
The IUPAC name of 3,6,6-trimethyl-2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-5,7-dihydro-1H-indol-4-one (CID 24611531) is 3,6,6-trimethyl-2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-5,7-dihydro-1H-indol-4-one.
What is the SMILES notation for 3,6,6-trimethyl-2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-5,7-dihydro-1H-indol-4-one?
The canonical SMILES for 3,6,6-trimethyl-2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-5,7-dihydro-1H-indol-4-one is Cc1ccc(-c2noc(CN3CCN(C(=O)c4[nH]c5c(c4C)C(=O)CC(C)(C)C5)CC3)n2)cc1.
What is the InChIKey of 3,6,6-trimethyl-2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-5,7-dihydro-1H-indol-4-one?
The InChIKey is DJZOMHHDCCTNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-16-5-7-18(8-6-16)24-28-21(34-29-24)15-30-9-11-31(12-10-30)25(33)23-17(2)22-19(27-23)13-26(3,4)14-20(22)32/h5-8,27H,9-15H2,1-4H3.
What are the key properties of 3,6,6-trimethyl-2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-5,7-dihydro-1H-indol-4-one?
3,6,6-trimethyl-2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-5,7-dihydro-1H-indol-4-one has a molecular weight of 461.57 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,6-trimethyl-2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-5,7-dihydro-1H-indol-4-one is sourced from PubChem (CID 24611531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).