6-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]-4-(5-ethylsulfanyl-2-propoxyphenyl)-2-methylisoquinolin-1-one

C25H31N3O2S — CID 134310906

IUPAC6-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]-4-(5-ethylsulfanyl-2-propoxyphenyl)-2-methylisoquinolin-1-one
SMILESCCCOc1ccc(SCC)cc1-c1cn(C)c(=O)c2ccc(/C(=C/NC)CN)cc12
InChIInChI=1S/C25H31N3O2S/c1-5-11-30-24-10-8-19(31-6-2)13-22(24)23-16-28(4)25(29)20-9-7-17(12-21(20)23)18(14-26)15-27-3/h7-10,12-13,15-16,27H,5-6,11,14,26H2,1-4H3/b18-15+
InChIKeyPSHWMJIKAYDDII-OBGWFSINSA-N
MW437.61 g/mol
LogP4.63
Rot. Bonds9

About 6-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]-4-(5-ethylsulfanyl-2-propoxyphenyl)-2-methylisoquinolin-1-one

6-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]-4-(5-ethylsulfanyl-2-propoxyphenyl)-2-methylisoquinolin-1-one (PubChem CID 134310906) has the molecular formula C25H31N3O2S and a molecular weight of 437.61 g/mol. Its IUPAC name is 6-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]-4-(5-ethylsulfanyl-2-propoxyphenyl)-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name6-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]-4-(5-ethylsulfanyl-2-propoxyphenyl)-2-methylisoquinolin-1-one
PubChem CID134310906
Molecular FormulaC25H31N3O2S
Molecular Weight437.61 g/mol
Exact Mass437.21
IUPAC Name6-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]-4-(5-ethylsulfanyl-2-propoxyphenyl)-2-methylisoquinolin-1-one
SMILESCCCOc1ccc(SCC)cc1-c1cn(C)c(=O)c2ccc(/C(=C/NC)CN)cc12
InChIInChI=1S/C25H31N3O2S/c1-5-11-30-24-10-8-19(31-6-2)13-22(24)23-16-28(4)25(29)20-9-7-17(12-21(20)23)18(14-26)15-27-3/h7-10,12-13,15-16,27H,5-6,11,14,26H2,1-4H3/b18-15+
InChIKeyPSHWMJIKAYDDII-OBGWFSINSA-N
XLogP4.63
TPSA69.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.61
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]-4-(5-ethylsulfanyl-2-propoxyphenyl)-2-methylisoquinolin-1-one?
The IUPAC name of 6-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]-4-(5-ethylsulfanyl-2-propoxyphenyl)-2-methylisoquinolin-1-one (CID 134310906) is 6-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]-4-(5-ethylsulfanyl-2-propoxyphenyl)-2-methylisoquinolin-1-one.
What is the SMILES notation for 6-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]-4-(5-ethylsulfanyl-2-propoxyphenyl)-2-methylisoquinolin-1-one?
The canonical SMILES for 6-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]-4-(5-ethylsulfanyl-2-propoxyphenyl)-2-methylisoquinolin-1-one is CCCOc1ccc(SCC)cc1-c1cn(C)c(=O)c2ccc(/C(=C/NC)CN)cc12.
What is the InChIKey of 6-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]-4-(5-ethylsulfanyl-2-propoxyphenyl)-2-methylisoquinolin-1-one?
The InChIKey is PSHWMJIKAYDDII-OBGWFSINSA-N. The full InChI is InChI=1S/C25H31N3O2S/c1-5-11-30-24-10-8-19(31-6-2)13-22(24)23-16-28(4)25(29)20-9-7-17(12-21(20)23)18(14-26)15-27-3/h7-10,12-13,15-16,27H,5-6,11,14,26H2,1-4H3/b18-15+.
What are the key properties of 6-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]-4-(5-ethylsulfanyl-2-propoxyphenyl)-2-methylisoquinolin-1-one?
6-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]-4-(5-ethylsulfanyl-2-propoxyphenyl)-2-methylisoquinolin-1-one has a molecular weight of 437.61 g/mol, XLogP of 4.63, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-3-amino-1-(methylamino)prop-1-en-2-yl]-4-(5-ethylsulfanyl-2-propoxyphenyl)-2-methylisoquinolin-1-one is sourced from PubChem (CID 134310906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).