6-[4-[4-(4-methylpentanoyl)piperazin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one

C23H33N3O4 — CID 55922389

IUPAC6-[4-[4-(4-methylpentanoyl)piperazin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESCC(C)CCC(=O)N1CCN(C(=O)CCCOc2ccc3c(c2)CCC(=O)N3)CC1
InChIInChI=1S/C23H33N3O4/c1-17(2)5-10-23(29)26-13-11-25(12-14-26)22(28)4-3-15-30-19-7-8-20-18(16-19)6-9-21(27)24-20/h7-8,16-17H,3-6,9-15H2,1-2H3,(H,24,27)
InChIKeyLCBMKQZNCXOECR-UHFFFAOYSA-N
MW415.53 g/mol
LogP2.84
Rot. Bonds8

About 6-[4-[4-(4-methylpentanoyl)piperazin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one

6-[4-[4-(4-methylpentanoyl)piperazin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 55922389) has the molecular formula C23H33N3O4 and a molecular weight of 415.53 g/mol. Its IUPAC name is 6-[4-[4-(4-methylpentanoyl)piperazin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[4-[4-(4-methylpentanoyl)piperazin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one
PubChem CID55922389
Molecular FormulaC23H33N3O4
Molecular Weight415.53 g/mol
Exact Mass415.25
IUPAC Name6-[4-[4-(4-methylpentanoyl)piperazin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESCC(C)CCC(=O)N1CCN(C(=O)CCCOc2ccc3c(c2)CCC(=O)N3)CC1
InChIInChI=1S/C23H33N3O4/c1-17(2)5-10-23(29)26-13-11-25(12-14-26)22(28)4-3-15-30-19-7-8-20-18(16-19)6-9-21(27)24-20/h7-8,16-17H,3-6,9-15H2,1-2H3,(H,24,27)
InChIKeyLCBMKQZNCXOECR-UHFFFAOYSA-N
XLogP2.84
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-(5-oxo-5-piperazin-1-ylpentoxy)-3,4-dihydro-1H-quinolin-2-one
CID 70505703
6-[4-(3-methylpiperidin-1-yl)-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 134005090
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
6-[4-[4-(4-chlorophenyl)piperazin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 55970935
7-(4-oxo-4-piperidin-1-ylbutoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 172880240
6-[4-[4-(ethylaminomethyl)piperidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 119646080
1-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoyl]pyrrolidine-3-carboxylic acid
CID 119355075
6-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 119485054
6-[4-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 119623333
6-[4-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 55673381

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(4-methylpentanoyl)piperazin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[4-[4-(4-methylpentanoyl)piperazin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one (CID 55922389) is 6-[4-[4-(4-methylpentanoyl)piperazin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[4-[4-(4-methylpentanoyl)piperazin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[4-[4-(4-methylpentanoyl)piperazin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one is CC(C)CCC(=O)N1CCN(C(=O)CCCOc2ccc3c(c2)CCC(=O)N3)CC1.
What is the InChIKey of 6-[4-[4-(4-methylpentanoyl)piperazin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is LCBMKQZNCXOECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O4/c1-17(2)5-10-23(29)26-13-11-25(12-14-26)22(28)4-3-15-30-19-7-8-20-18(16-19)6-9-21(27)24-20/h7-8,16-17H,3-6,9-15H2,1-2H3,(H,24,27).
What are the key properties of 6-[4-[4-(4-methylpentanoyl)piperazin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one?
6-[4-[4-(4-methylpentanoyl)piperazin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 415.53 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(4-methylpentanoyl)piperazin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 55922389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).