1-(2-chloroprop-2-enyl)-3-[[methyl-[(1R)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]amino]methyl]-7-methylsulfanylquinolin-2-one

C26H27ClN4OS — CID 26355594

IUPAC1-(2-chloroprop-2-enyl)-3-[[methyl-[(1R)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]amino]methyl]-7-methylsulfanylquinolin-2-one
SMILESC=C(Cl)Cn1c(=O)c(CN(C)[C@H](C)c2cc(-c3ccccc3)n[nH]2)cc2ccc(SC)cc21
InChIInChI=1S/C26H27ClN4OS/c1-17(27)15-31-25-13-22(33-4)11-10-20(25)12-21(26(31)32)16-30(3)18(2)23-14-24(29-28-23)19-8-6-5-7-9-19/h5-14,18H,1,15-16H2,2-4H3,(H,28,29)/t18-/m1/s1
InChIKeyUKIOPFKFEBOJME-GOSISDBHSA-N
MW479.05 g/mol
LogP6.06
Rot. Bonds8

About 1-(2-chloroprop-2-enyl)-3-[[methyl-[(1R)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]amino]methyl]-7-methylsulfanylquinolin-2-one

1-(2-chloroprop-2-enyl)-3-[[methyl-[(1R)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]amino]methyl]-7-methylsulfanylquinolin-2-one (PubChem CID 26355594) has the molecular formula C26H27ClN4OS and a molecular weight of 479.05 g/mol. Its IUPAC name is 1-(2-chloroprop-2-enyl)-3-[[methyl-[(1R)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]amino]methyl]-7-methylsulfanylquinolin-2-one.

Molecular Properties

Compound Name1-(2-chloroprop-2-enyl)-3-[[methyl-[(1R)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]amino]methyl]-7-methylsulfanylquinolin-2-one
PubChem CID26355594
Molecular FormulaC26H27ClN4OS
Molecular Weight479.05 g/mol
Exact Mass478.16
IUPAC Name1-(2-chloroprop-2-enyl)-3-[[methyl-[(1R)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]amino]methyl]-7-methylsulfanylquinolin-2-one
SMILESC=C(Cl)Cn1c(=O)c(CN(C)[C@H](C)c2cc(-c3ccccc3)n[nH]2)cc2ccc(SC)cc21
InChIInChI=1S/C26H27ClN4OS/c1-17(27)15-31-25-13-22(33-4)11-10-20(25)12-21(26(31)32)16-30(3)18(2)23-14-24(29-28-23)19-8-6-5-7-9-19/h5-14,18H,1,15-16H2,2-4H3,(H,28,29)/t18-/m1/s1
InChIKeyUKIOPFKFEBOJME-GOSISDBHSA-N
XLogP6.06
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.05
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroprop-2-enyl)-3-[[methyl-[(1R)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]amino]methyl]-7-methylsulfanylquinolin-2-one?
The IUPAC name of 1-(2-chloroprop-2-enyl)-3-[[methyl-[(1R)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]amino]methyl]-7-methylsulfanylquinolin-2-one (CID 26355594) is 1-(2-chloroprop-2-enyl)-3-[[methyl-[(1R)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]amino]methyl]-7-methylsulfanylquinolin-2-one.
What is the SMILES notation for 1-(2-chloroprop-2-enyl)-3-[[methyl-[(1R)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]amino]methyl]-7-methylsulfanylquinolin-2-one?
The canonical SMILES for 1-(2-chloroprop-2-enyl)-3-[[methyl-[(1R)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]amino]methyl]-7-methylsulfanylquinolin-2-one is C=C(Cl)Cn1c(=O)c(CN(C)[C@H](C)c2cc(-c3ccccc3)n[nH]2)cc2ccc(SC)cc21.
What is the InChIKey of 1-(2-chloroprop-2-enyl)-3-[[methyl-[(1R)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]amino]methyl]-7-methylsulfanylquinolin-2-one?
The InChIKey is UKIOPFKFEBOJME-GOSISDBHSA-N. The full InChI is InChI=1S/C26H27ClN4OS/c1-17(27)15-31-25-13-22(33-4)11-10-20(25)12-21(26(31)32)16-30(3)18(2)23-14-24(29-28-23)19-8-6-5-7-9-19/h5-14,18H,1,15-16H2,2-4H3,(H,28,29)/t18-/m1/s1.
What are the key properties of 1-(2-chloroprop-2-enyl)-3-[[methyl-[(1R)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]amino]methyl]-7-methylsulfanylquinolin-2-one?
1-(2-chloroprop-2-enyl)-3-[[methyl-[(1R)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]amino]methyl]-7-methylsulfanylquinolin-2-one has a molecular weight of 479.05 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroprop-2-enyl)-3-[[methyl-[(1R)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]amino]methyl]-7-methylsulfanylquinolin-2-one is sourced from PubChem (CID 26355594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).