1-benzyl-7-[3-(4-methylpiperazin-1-yl)propoxy]-3,4-dihydroquinolin-2-one

C24H31N3O2 — CID 90654940

IUPAC1-benzyl-7-[3-(4-methylpiperazin-1-yl)propoxy]-3,4-dihydroquinolin-2-one
SMILESCN1CCN(CCCOc2ccc3c(c2)N(Cc2ccccc2)C(=O)CC3)CC1
InChIInChI=1S/C24H31N3O2/c1-25-13-15-26(16-14-25)12-5-17-29-22-10-8-21-9-11-24(28)27(23(21)18-22)19-20-6-3-2-4-7-20/h2-4,6-8,10,18H,5,9,11-17,19H2,1H3
InChIKeyLBFGDEHQKGFMNB-UHFFFAOYSA-N
MW393.53 g/mol
LogP3.18
Rot. Bonds7

About 1-benzyl-7-[3-(4-methylpiperazin-1-yl)propoxy]-3,4-dihydroquinolin-2-one

1-benzyl-7-[3-(4-methylpiperazin-1-yl)propoxy]-3,4-dihydroquinolin-2-one (PubChem CID 90654940) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 1-benzyl-7-[3-(4-methylpiperazin-1-yl)propoxy]-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name1-benzyl-7-[3-(4-methylpiperazin-1-yl)propoxy]-3,4-dihydroquinolin-2-one
PubChem CID90654940
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name1-benzyl-7-[3-(4-methylpiperazin-1-yl)propoxy]-3,4-dihydroquinolin-2-one
SMILESCN1CCN(CCCOc2ccc3c(c2)N(Cc2ccccc2)C(=O)CC3)CC1
InChIInChI=1S/C24H31N3O2/c1-25-13-15-26(16-14-25)12-5-17-29-22-10-8-21-9-11-24(28)27(23(21)18-22)19-20-6-3-2-4-7-20/h2-4,6-8,10,18H,5,9,11-17,19H2,1H3
InChIKeyLBFGDEHQKGFMNB-UHFFFAOYSA-N
XLogP3.18
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-7-[3-(4-methylpiperazin-1-yl)propoxy]-3,4-dihydroquinolin-2-one?
The IUPAC name of 1-benzyl-7-[3-(4-methylpiperazin-1-yl)propoxy]-3,4-dihydroquinolin-2-one (CID 90654940) is 1-benzyl-7-[3-(4-methylpiperazin-1-yl)propoxy]-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 1-benzyl-7-[3-(4-methylpiperazin-1-yl)propoxy]-3,4-dihydroquinolin-2-one?
The canonical SMILES for 1-benzyl-7-[3-(4-methylpiperazin-1-yl)propoxy]-3,4-dihydroquinolin-2-one is CN1CCN(CCCOc2ccc3c(c2)N(Cc2ccccc2)C(=O)CC3)CC1.
What is the InChIKey of 1-benzyl-7-[3-(4-methylpiperazin-1-yl)propoxy]-3,4-dihydroquinolin-2-one?
The InChIKey is LBFGDEHQKGFMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-25-13-15-26(16-14-25)12-5-17-29-22-10-8-21-9-11-24(28)27(23(21)18-22)19-20-6-3-2-4-7-20/h2-4,6-8,10,18H,5,9,11-17,19H2,1H3.
What are the key properties of 1-benzyl-7-[3-(4-methylpiperazin-1-yl)propoxy]-3,4-dihydroquinolin-2-one?
1-benzyl-7-[3-(4-methylpiperazin-1-yl)propoxy]-3,4-dihydroquinolin-2-one has a molecular weight of 393.53 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-7-[3-(4-methylpiperazin-1-yl)propoxy]-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 90654940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).