1-[[1-[(2-fluorophenyl)methyl]-7-methylsulfanyl-2-oxoquinolin-3-yl]methyl]-4-piperidin-1-ylpiperidine-4-carboxamide

C29H35FN4O2S — CID 42406278

IUPAC1-[[1-[(2-fluorophenyl)methyl]-7-methylsulfanyl-2-oxoquinolin-3-yl]methyl]-4-piperidin-1-ylpiperidine-4-carboxamide
SMILESCSc1ccc2cc(CN3CCC(C(N)=O)(N4CCCCC4)CC3)c(=O)n(Cc3ccccc3F)c2c1
InChIInChI=1S/C29H35FN4O2S/c1-37-24-10-9-21-17-23(27(35)34(26(21)18-24)20-22-7-3-4-8-25(22)30)19-32-15-11-29(12-16-32,28(31)36)33-13-5-2-6-14-33/h3-4,7-10,17-18H,2,5-6,11-16,19-20H2,1H3,(H2,31,36)
InChIKeyONYDKSUARCTMOF-UHFFFAOYSA-N
MW522.69 g/mol
LogP4.22
Rot. Bonds7

About 1-[[1-[(2-fluorophenyl)methyl]-7-methylsulfanyl-2-oxoquinolin-3-yl]methyl]-4-piperidin-1-ylpiperidine-4-carboxamide

1-[[1-[(2-fluorophenyl)methyl]-7-methylsulfanyl-2-oxoquinolin-3-yl]methyl]-4-piperidin-1-ylpiperidine-4-carboxamide (PubChem CID 42406278) has the molecular formula C29H35FN4O2S and a molecular weight of 522.69 g/mol. Its IUPAC name is 1-[[1-[(2-fluorophenyl)methyl]-7-methylsulfanyl-2-oxoquinolin-3-yl]methyl]-4-piperidin-1-ylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[1-[(2-fluorophenyl)methyl]-7-methylsulfanyl-2-oxoquinolin-3-yl]methyl]-4-piperidin-1-ylpiperidine-4-carboxamide
PubChem CID42406278
Molecular FormulaC29H35FN4O2S
Molecular Weight522.69 g/mol
Exact Mass522.25
IUPAC Name1-[[1-[(2-fluorophenyl)methyl]-7-methylsulfanyl-2-oxoquinolin-3-yl]methyl]-4-piperidin-1-ylpiperidine-4-carboxamide
SMILESCSc1ccc2cc(CN3CCC(C(N)=O)(N4CCCCC4)CC3)c(=O)n(Cc3ccccc3F)c2c1
InChIInChI=1S/C29H35FN4O2S/c1-37-24-10-9-21-17-23(27(35)34(26(21)18-24)20-22-7-3-4-8-25(22)30)19-32-15-11-29(12-16-32,28(31)36)33-13-5-2-6-14-33/h3-4,7-10,17-18H,2,5-6,11-16,19-20H2,1H3,(H2,31,36)
InChIKeyONYDKSUARCTMOF-UHFFFAOYSA-N
XLogP4.22
TPSA71.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.69
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(2-fluorophenyl)methyl]-7-methylsulfanyl-2-oxoquinolin-3-yl]methyl]-4-piperidin-1-ylpiperidine-4-carboxamide?
The IUPAC name of 1-[[1-[(2-fluorophenyl)methyl]-7-methylsulfanyl-2-oxoquinolin-3-yl]methyl]-4-piperidin-1-ylpiperidine-4-carboxamide (CID 42406278) is 1-[[1-[(2-fluorophenyl)methyl]-7-methylsulfanyl-2-oxoquinolin-3-yl]methyl]-4-piperidin-1-ylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[[1-[(2-fluorophenyl)methyl]-7-methylsulfanyl-2-oxoquinolin-3-yl]methyl]-4-piperidin-1-ylpiperidine-4-carboxamide?
The canonical SMILES for 1-[[1-[(2-fluorophenyl)methyl]-7-methylsulfanyl-2-oxoquinolin-3-yl]methyl]-4-piperidin-1-ylpiperidine-4-carboxamide is CSc1ccc2cc(CN3CCC(C(N)=O)(N4CCCCC4)CC3)c(=O)n(Cc3ccccc3F)c2c1.
What is the InChIKey of 1-[[1-[(2-fluorophenyl)methyl]-7-methylsulfanyl-2-oxoquinolin-3-yl]methyl]-4-piperidin-1-ylpiperidine-4-carboxamide?
The InChIKey is ONYDKSUARCTMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN4O2S/c1-37-24-10-9-21-17-23(27(35)34(26(21)18-24)20-22-7-3-4-8-25(22)30)19-32-15-11-29(12-16-32,28(31)36)33-13-5-2-6-14-33/h3-4,7-10,17-18H,2,5-6,11-16,19-20H2,1H3,(H2,31,36).
What are the key properties of 1-[[1-[(2-fluorophenyl)methyl]-7-methylsulfanyl-2-oxoquinolin-3-yl]methyl]-4-piperidin-1-ylpiperidine-4-carboxamide?
1-[[1-[(2-fluorophenyl)methyl]-7-methylsulfanyl-2-oxoquinolin-3-yl]methyl]-4-piperidin-1-ylpiperidine-4-carboxamide has a molecular weight of 522.69 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(2-fluorophenyl)methyl]-7-methylsulfanyl-2-oxoquinolin-3-yl]methyl]-4-piperidin-1-ylpiperidine-4-carboxamide is sourced from PubChem (CID 42406278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).