6-[4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]butanoyl]-3,4-dihydro-1H-quinolin-2-one;hydrochloride

C24H28ClN3O4 — CID 13064836

IUPAC6-[4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]butanoyl]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
SMILESCl.O=C1CCc2cc(C(=O)CCCN3CCN(c4ccc5c(c4)OCO5)CC3)ccc2N1
InChIInChI=1S/C24H27N3O4.ClH/c28-21(18-3-6-20-17(14-18)4-8-24(29)25-20)2-1-9-26-10-12-27(13-11-26)19-5-7-22-23(15-19)31-16-30-22;/h3,5-7,14-15H,1-2,4,8-13,16H2,(H,25,29);1H
InChIKeySFHKPBSUMAWFAL-UHFFFAOYSA-N
MW457.96 g/mol
LogP3.51
Rot. Bonds6

About 6-[4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]butanoyl]-3,4-dihydro-1H-quinolin-2-one;hydrochloride

6-[4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]butanoyl]-3,4-dihydro-1H-quinolin-2-one;hydrochloride (PubChem CID 13064836) has the molecular formula C24H28ClN3O4 and a molecular weight of 457.96 g/mol. Its IUPAC name is 6-[4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]butanoyl]-3,4-dihydro-1H-quinolin-2-one;hydrochloride.

Molecular Properties

Compound Name6-[4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]butanoyl]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
PubChem CID13064836
Molecular FormulaC24H28ClN3O4
Molecular Weight457.96 g/mol
Exact Mass457.18
IUPAC Name6-[4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]butanoyl]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
SMILESCl.O=C1CCc2cc(C(=O)CCCN3CCN(c4ccc5c(c4)OCO5)CC3)ccc2N1
InChIInChI=1S/C24H27N3O4.ClH/c28-21(18-3-6-20-17(14-18)4-8-24(29)25-20)2-1-9-26-10-12-27(13-11-26)19-5-7-22-23(15-19)31-16-30-22;/h3,5-7,14-15H,1-2,4,8-13,16H2,(H,25,29);1H
InChIKeySFHKPBSUMAWFAL-UHFFFAOYSA-N
XLogP3.51
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.96
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

7-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one
CID 13236385
6-[4-(4-phenylpiperidin-1-yl)butanoyl]-3,4-dihydro-1H-quinolin-2-one
CID 13120821
N-[4-(4-ethylpiperazin-1-yl)phenyl]-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 37043367
6-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
CID 13369772
N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 46410385
6-(4-hexylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinolin-2-one
CID 13195369
2-oxo-N-(3-piperazin-1-ylpropyl)-3,4-dihydro-1H-quinoline-6-carboxamide;hydrochloride
CID 119391883
6-[2-(4,5-dihydro-1,3-oxazol-2-yl)acetyl]-3,4-dihydro-1H-quinolin-2-one
CID 116826300
N-[3-(azepan-1-yl)propyl]-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 86911974
6-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-3,4-dihydro-1H-quinolin-2-one
CID 13084721
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 18143617
6-[4-[(E)-but-2-enyl]piperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one
CID 13236323

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]butanoyl]-3,4-dihydro-1H-quinolin-2-one;hydrochloride?
The IUPAC name of 6-[4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]butanoyl]-3,4-dihydro-1H-quinolin-2-one;hydrochloride (CID 13064836) is 6-[4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]butanoyl]-3,4-dihydro-1H-quinolin-2-one;hydrochloride.
What is the SMILES notation for 6-[4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]butanoyl]-3,4-dihydro-1H-quinolin-2-one;hydrochloride?
The canonical SMILES for 6-[4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]butanoyl]-3,4-dihydro-1H-quinolin-2-one;hydrochloride is Cl.O=C1CCc2cc(C(=O)CCCN3CCN(c4ccc5c(c4)OCO5)CC3)ccc2N1.
What is the InChIKey of 6-[4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]butanoyl]-3,4-dihydro-1H-quinolin-2-one;hydrochloride?
The InChIKey is SFHKPBSUMAWFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4.ClH/c28-21(18-3-6-20-17(14-18)4-8-24(29)25-20)2-1-9-26-10-12-27(13-11-26)19-5-7-22-23(15-19)31-16-30-22;/h3,5-7,14-15H,1-2,4,8-13,16H2,(H,25,29);1H.
What are the key properties of 6-[4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]butanoyl]-3,4-dihydro-1H-quinolin-2-one;hydrochloride?
6-[4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]butanoyl]-3,4-dihydro-1H-quinolin-2-one;hydrochloride has a molecular weight of 457.96 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]butanoyl]-3,4-dihydro-1H-quinolin-2-one;hydrochloride is sourced from PubChem (CID 13064836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).