1-[(4-methylphenyl)methyl]-7-[3-(4-methylpiperidin-1-yl)propoxy]-3,4-dihydroquinolin-2-one

C26H34N2O2 — CID 90654944

IUPAC1-[(4-methylphenyl)methyl]-7-[3-(4-methylpiperidin-1-yl)propoxy]-3,4-dihydroquinolin-2-one
SMILESCc1ccc(CN2C(=O)CCc3ccc(OCCCN4CCC(C)CC4)cc32)cc1
InChIInChI=1S/C26H34N2O2/c1-20-4-6-22(7-5-20)19-28-25-18-24(10-8-23(25)9-11-26(28)29)30-17-3-14-27-15-12-21(2)13-16-27/h4-8,10,18,21H,3,9,11-17,19H2,1-2H3
InChIKeyYXRRCGOKLVJPKW-UHFFFAOYSA-N
MW406.57 g/mol
LogP4.98
Rot. Bonds7

About 1-[(4-methylphenyl)methyl]-7-[3-(4-methylpiperidin-1-yl)propoxy]-3,4-dihydroquinolin-2-one

1-[(4-methylphenyl)methyl]-7-[3-(4-methylpiperidin-1-yl)propoxy]-3,4-dihydroquinolin-2-one (PubChem CID 90654944) has the molecular formula C26H34N2O2 and a molecular weight of 406.57 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-7-[3-(4-methylpiperidin-1-yl)propoxy]-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]-7-[3-(4-methylpiperidin-1-yl)propoxy]-3,4-dihydroquinolin-2-one
PubChem CID90654944
Molecular FormulaC26H34N2O2
Molecular Weight406.57 g/mol
Exact Mass406.26
IUPAC Name1-[(4-methylphenyl)methyl]-7-[3-(4-methylpiperidin-1-yl)propoxy]-3,4-dihydroquinolin-2-one
SMILESCc1ccc(CN2C(=O)CCc3ccc(OCCCN4CCC(C)CC4)cc32)cc1
InChIInChI=1S/C26H34N2O2/c1-20-4-6-22(7-5-20)19-28-25-18-24(10-8-23(25)9-11-26(28)29)30-17-3-14-27-15-12-21(2)13-16-27/h4-8,10,18,21H,3,9,11-17,19H2,1-2H3
InChIKeyYXRRCGOKLVJPKW-UHFFFAOYSA-N
XLogP4.98
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(4-methylphenyl)methyl]-7-[3-(4-methylpiperidin-1-yl)propoxy]-3,4-dihydroquinolin-2-one?
The IUPAC name of 1-[(4-methylphenyl)methyl]-7-[3-(4-methylpiperidin-1-yl)propoxy]-3,4-dihydroquinolin-2-one (CID 90654944) is 1-[(4-methylphenyl)methyl]-7-[3-(4-methylpiperidin-1-yl)propoxy]-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-7-[3-(4-methylpiperidin-1-yl)propoxy]-3,4-dihydroquinolin-2-one?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-7-[3-(4-methylpiperidin-1-yl)propoxy]-3,4-dihydroquinolin-2-one is Cc1ccc(CN2C(=O)CCc3ccc(OCCCN4CCC(C)CC4)cc32)cc1.
What is the InChIKey of 1-[(4-methylphenyl)methyl]-7-[3-(4-methylpiperidin-1-yl)propoxy]-3,4-dihydroquinolin-2-one?
The InChIKey is YXRRCGOKLVJPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O2/c1-20-4-6-22(7-5-20)19-28-25-18-24(10-8-23(25)9-11-26(28)29)30-17-3-14-27-15-12-21(2)13-16-27/h4-8,10,18,21H,3,9,11-17,19H2,1-2H3.
What are the key properties of 1-[(4-methylphenyl)methyl]-7-[3-(4-methylpiperidin-1-yl)propoxy]-3,4-dihydroquinolin-2-one?
1-[(4-methylphenyl)methyl]-7-[3-(4-methylpiperidin-1-yl)propoxy]-3,4-dihydroquinolin-2-one has a molecular weight of 406.57 g/mol, XLogP of 4.98, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]-7-[3-(4-methylpiperidin-1-yl)propoxy]-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 90654944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).