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

C25H34ClN3O2S — CID 118757805

IUPAC1-(2-chloroprop-2-enyl)-7-methylsulfanyl-3-[[(1-morpholin-4-ylcyclohexyl)methylamino]methyl]quinolin-2-one
SMILESC=C(Cl)Cn1c(=O)c(CNCC2(N3CCOCC3)CCCCC2)cc2ccc(SC)cc21
InChIInChI=1S/C25H34ClN3O2S/c1-19(26)17-29-23-15-22(32-2)7-6-20(23)14-21(24(29)30)16-27-18-25(8-4-3-5-9-25)28-10-12-31-13-11-28/h6-7,14-15,27H,1,3-5,8-13,16-18H2,2H3
InChIKeyQOVVAUQDVFLFLD-UHFFFAOYSA-N
MW476.09 g/mol
LogP4.60
Rot. Bonds8

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

1-(2-chloroprop-2-enyl)-7-methylsulfanyl-3-[[(1-morpholin-4-ylcyclohexyl)methylamino]methyl]quinolin-2-one (PubChem CID 118757805) has the molecular formula C25H34ClN3O2S and a molecular weight of 476.09 g/mol. Its IUPAC name is 1-(2-chloroprop-2-enyl)-7-methylsulfanyl-3-[[(1-morpholin-4-ylcyclohexyl)methylamino]methyl]quinolin-2-one.

Molecular Properties

Compound Name1-(2-chloroprop-2-enyl)-7-methylsulfanyl-3-[[(1-morpholin-4-ylcyclohexyl)methylamino]methyl]quinolin-2-one
PubChem CID118757805
Molecular FormulaC25H34ClN3O2S
Molecular Weight476.09 g/mol
Exact Mass475.21
IUPAC Name1-(2-chloroprop-2-enyl)-7-methylsulfanyl-3-[[(1-morpholin-4-ylcyclohexyl)methylamino]methyl]quinolin-2-one
SMILESC=C(Cl)Cn1c(=O)c(CNCC2(N3CCOCC3)CCCCC2)cc2ccc(SC)cc21
InChIInChI=1S/C25H34ClN3O2S/c1-19(26)17-29-23-15-22(32-2)7-6-20(23)14-21(24(29)30)16-27-18-25(8-4-3-5-9-25)28-10-12-31-13-11-28/h6-7,14-15,27H,1,3-5,8-13,16-18H2,2H3
InChIKeyQOVVAUQDVFLFLD-UHFFFAOYSA-N
XLogP4.60
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.09
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroprop-2-enyl)-7-methylsulfanyl-3-[[(1-morpholin-4-ylcyclohexyl)methylamino]methyl]quinolin-2-one?
The IUPAC name of 1-(2-chloroprop-2-enyl)-7-methylsulfanyl-3-[[(1-morpholin-4-ylcyclohexyl)methylamino]methyl]quinolin-2-one (CID 118757805) is 1-(2-chloroprop-2-enyl)-7-methylsulfanyl-3-[[(1-morpholin-4-ylcyclohexyl)methylamino]methyl]quinolin-2-one.
What is the SMILES notation for 1-(2-chloroprop-2-enyl)-7-methylsulfanyl-3-[[(1-morpholin-4-ylcyclohexyl)methylamino]methyl]quinolin-2-one?
The canonical SMILES for 1-(2-chloroprop-2-enyl)-7-methylsulfanyl-3-[[(1-morpholin-4-ylcyclohexyl)methylamino]methyl]quinolin-2-one is C=C(Cl)Cn1c(=O)c(CNCC2(N3CCOCC3)CCCCC2)cc2ccc(SC)cc21.
What is the InChIKey of 1-(2-chloroprop-2-enyl)-7-methylsulfanyl-3-[[(1-morpholin-4-ylcyclohexyl)methylamino]methyl]quinolin-2-one?
The InChIKey is QOVVAUQDVFLFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN3O2S/c1-19(26)17-29-23-15-22(32-2)7-6-20(23)14-21(24(29)30)16-27-18-25(8-4-3-5-9-25)28-10-12-31-13-11-28/h6-7,14-15,27H,1,3-5,8-13,16-18H2,2H3.
What are the key properties of 1-(2-chloroprop-2-enyl)-7-methylsulfanyl-3-[[(1-morpholin-4-ylcyclohexyl)methylamino]methyl]quinolin-2-one?
1-(2-chloroprop-2-enyl)-7-methylsulfanyl-3-[[(1-morpholin-4-ylcyclohexyl)methylamino]methyl]quinolin-2-one has a molecular weight of 476.09 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroprop-2-enyl)-7-methylsulfanyl-3-[[(1-morpholin-4-ylcyclohexyl)methylamino]methyl]quinolin-2-one is sourced from PubChem (CID 118757805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).