1-(2-methylpropyl)-7-methylsulfanyl-3-[[(1-morpholin-4-ylcyclohexyl)methylamino]methyl]quinolin-2-one

C26H39N3O2S — CID 31018550

IUPAC1-(2-methylpropyl)-7-methylsulfanyl-3-[[(1-morpholin-4-ylcyclohexyl)methylamino]methyl]quinolin-2-one
SMILESCSc1ccc2cc(CNCC3(N4CCOCC4)CCCCC3)c(=O)n(CC(C)C)c2c1
InChIInChI=1S/C26H39N3O2S/c1-20(2)18-29-24-16-23(32-3)8-7-21(24)15-22(25(29)30)17-27-19-26(9-5-4-6-10-26)28-11-13-31-14-12-28/h7-8,15-16,20,27H,4-6,9-14,17-19H2,1-3H3
InChIKeyPTMWUWLFJDDIHL-UHFFFAOYSA-N
MW457.68 g/mol
LogP4.50
Rot. Bonds8

About 1-(2-methylpropyl)-7-methylsulfanyl-3-[[(1-morpholin-4-ylcyclohexyl)methylamino]methyl]quinolin-2-one

1-(2-methylpropyl)-7-methylsulfanyl-3-[[(1-morpholin-4-ylcyclohexyl)methylamino]methyl]quinolin-2-one (PubChem CID 31018550) has the molecular formula C26H39N3O2S and a molecular weight of 457.68 g/mol. Its IUPAC name is 1-(2-methylpropyl)-7-methylsulfanyl-3-[[(1-morpholin-4-ylcyclohexyl)methylamino]methyl]quinolin-2-one.

Molecular Properties

Compound Name1-(2-methylpropyl)-7-methylsulfanyl-3-[[(1-morpholin-4-ylcyclohexyl)methylamino]methyl]quinolin-2-one
PubChem CID31018550
Molecular FormulaC26H39N3O2S
Molecular Weight457.68 g/mol
Exact Mass457.28
IUPAC Name1-(2-methylpropyl)-7-methylsulfanyl-3-[[(1-morpholin-4-ylcyclohexyl)methylamino]methyl]quinolin-2-one
SMILESCSc1ccc2cc(CNCC3(N4CCOCC4)CCCCC3)c(=O)n(CC(C)C)c2c1
InChIInChI=1S/C26H39N3O2S/c1-20(2)18-29-24-16-23(32-3)8-7-21(24)15-22(25(29)30)17-27-19-26(9-5-4-6-10-26)28-11-13-31-14-12-28/h7-8,15-16,20,27H,4-6,9-14,17-19H2,1-3H3
InChIKeyPTMWUWLFJDDIHL-UHFFFAOYSA-N
XLogP4.50
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.68
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-7-methylsulfanyl-3-[[(1-morpholin-4-ylcyclohexyl)methylamino]methyl]quinolin-2-one?
The IUPAC name of 1-(2-methylpropyl)-7-methylsulfanyl-3-[[(1-morpholin-4-ylcyclohexyl)methylamino]methyl]quinolin-2-one (CID 31018550) is 1-(2-methylpropyl)-7-methylsulfanyl-3-[[(1-morpholin-4-ylcyclohexyl)methylamino]methyl]quinolin-2-one.
What is the SMILES notation for 1-(2-methylpropyl)-7-methylsulfanyl-3-[[(1-morpholin-4-ylcyclohexyl)methylamino]methyl]quinolin-2-one?
The canonical SMILES for 1-(2-methylpropyl)-7-methylsulfanyl-3-[[(1-morpholin-4-ylcyclohexyl)methylamino]methyl]quinolin-2-one is CSc1ccc2cc(CNCC3(N4CCOCC4)CCCCC3)c(=O)n(CC(C)C)c2c1.
What is the InChIKey of 1-(2-methylpropyl)-7-methylsulfanyl-3-[[(1-morpholin-4-ylcyclohexyl)methylamino]methyl]quinolin-2-one?
The InChIKey is PTMWUWLFJDDIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O2S/c1-20(2)18-29-24-16-23(32-3)8-7-21(24)15-22(25(29)30)17-27-19-26(9-5-4-6-10-26)28-11-13-31-14-12-28/h7-8,15-16,20,27H,4-6,9-14,17-19H2,1-3H3.
What are the key properties of 1-(2-methylpropyl)-7-methylsulfanyl-3-[[(1-morpholin-4-ylcyclohexyl)methylamino]methyl]quinolin-2-one?
1-(2-methylpropyl)-7-methylsulfanyl-3-[[(1-morpholin-4-ylcyclohexyl)methylamino]methyl]quinolin-2-one has a molecular weight of 457.68 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-7-methylsulfanyl-3-[[(1-morpholin-4-ylcyclohexyl)methylamino]methyl]quinolin-2-one is sourced from PubChem (CID 31018550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).