6-[4-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one

C27H31N5O4 — CID 55617627

IUPAC6-[4-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESCc1ccccc1-c1noc(CN2CCN(C(=O)CCCOc3ccc4c(c3)CCC(=O)N4)CC2)n1
InChIInChI=1S/C27H31N5O4/c1-19-5-2-3-6-22(19)27-29-25(36-30-27)18-31-12-14-32(15-13-31)26(34)7-4-16-35-21-9-10-23-20(17-21)8-11-24(33)28-23/h2-3,5-6,9-10,17H,4,7-8,11-16,18H2,1H3,(H,28,33)
InChIKeyLDWDDVZPJWEQNG-UHFFFAOYSA-N
MW489.58 g/mol
LogP3.43
Rot. Bonds8

About 6-[4-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one

6-[4-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 55617627) has the molecular formula C27H31N5O4 and a molecular weight of 489.58 g/mol. Its IUPAC name is 6-[4-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[4-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one
PubChem CID55617627
Molecular FormulaC27H31N5O4
Molecular Weight489.58 g/mol
Exact Mass489.24
IUPAC Name6-[4-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESCc1ccccc1-c1noc(CN2CCN(C(=O)CCCOc3ccc4c(c3)CCC(=O)N4)CC2)n1
InChIInChI=1S/C27H31N5O4/c1-19-5-2-3-6-22(19)27-29-25(36-30-27)18-31-12-14-32(15-13-31)26(34)7-4-16-35-21-9-10-23-20(17-21)8-11-24(33)28-23/h2-3,5-6,9-10,17H,4,7-8,11-16,18H2,1H3,(H,28,33)
InChIKeyLDWDDVZPJWEQNG-UHFFFAOYSA-N
XLogP3.43
TPSA100.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[4-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

6-[4-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 55673381
3-(2,5-dimethoxyphenyl)-1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 37091333
1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-phenoxyethanone
CID 37088185
6-[4-oxo-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 55595558
6-[4-[4-(4-methylpentanoyl)piperazin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 55922389
5-(4-bromophenyl)-1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]pentan-1-one
CID 55853353
methyl 2-[3-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-oxopropyl]sulfanylacetate
CID 56568035
6-(5-oxo-5-piperazin-1-ylpentoxy)-3,4-dihydro-1H-quinolin-2-one
CID 70505703
6-[4-(1,4-diazepan-1-yl)-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
CID 119416167
1-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoyl]piperidine-4-carboxylic acid
CID 119166685
methyl 4-[2-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethoxy]benzoate
CID 55832427
6-[4-[4-(4-chlorophenyl)piperazin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 55970935

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[4-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one (CID 55617627) is 6-[4-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[4-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[4-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one is Cc1ccccc1-c1noc(CN2CCN(C(=O)CCCOc3ccc4c(c3)CCC(=O)N4)CC2)n1.
What is the InChIKey of 6-[4-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is LDWDDVZPJWEQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O4/c1-19-5-2-3-6-22(19)27-29-25(36-30-27)18-31-12-14-32(15-13-31)26(34)7-4-16-35-21-9-10-23-20(17-21)8-11-24(33)28-23/h2-3,5-6,9-10,17H,4,7-8,11-16,18H2,1H3,(H,28,33).
What are the key properties of 6-[4-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one?
6-[4-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 489.58 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 55617627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).