7-[(3,4-dichlorophenyl)methyl]-9-ethenylphosphanyloxy-5-[methyl(methylsulfanyl)amino]-6H-pyrrolo[3,4-g]quinolin-8-one

C22H20Cl2N3O2PS — CID 89376998

IUPAC7-[(3,4-dichlorophenyl)methyl]-9-ethenylphosphanyloxy-5-[methyl(methylsulfanyl)amino]-6H-pyrrolo[3,4-g]quinolin-8-one
SMILESC=CPOc1c2c(c(N(C)SC)c3cccnc13)CN(Cc1ccc(Cl)c(Cl)c1)C2=O
InChIInChI=1S/C22H20Cl2N3O2PS/c1-4-30-29-21-18-15(20(26(2)31-3)14-6-5-9-25-19(14)21)12-27(22(18)28)11-13-7-8-16(23)17(24)10-13/h4-10,30H,1,11-12H2,2-3H3
InChIKeyMGPJGEGXUXRPNI-UHFFFAOYSA-N
MW492.37 g/mol
LogP6.53
Rot. Bonds7

About 7-[(3,4-dichlorophenyl)methyl]-9-ethenylphosphanyloxy-5-[methyl(methylsulfanyl)amino]-6H-pyrrolo[3,4-g]quinolin-8-one

7-[(3,4-dichlorophenyl)methyl]-9-ethenylphosphanyloxy-5-[methyl(methylsulfanyl)amino]-6H-pyrrolo[3,4-g]quinolin-8-one (PubChem CID 89376998) has the molecular formula C22H20Cl2N3O2PS and a molecular weight of 492.37 g/mol. Its IUPAC name is 7-[(3,4-dichlorophenyl)methyl]-9-ethenylphosphanyloxy-5-[methyl(methylsulfanyl)amino]-6H-pyrrolo[3,4-g]quinolin-8-one.

Molecular Properties

Compound Name7-[(3,4-dichlorophenyl)methyl]-9-ethenylphosphanyloxy-5-[methyl(methylsulfanyl)amino]-6H-pyrrolo[3,4-g]quinolin-8-one
PubChem CID89376998
Molecular FormulaC22H20Cl2N3O2PS
Molecular Weight492.37 g/mol
Exact Mass491.04
IUPAC Name7-[(3,4-dichlorophenyl)methyl]-9-ethenylphosphanyloxy-5-[methyl(methylsulfanyl)amino]-6H-pyrrolo[3,4-g]quinolin-8-one
SMILESC=CPOc1c2c(c(N(C)SC)c3cccnc13)CN(Cc1ccc(Cl)c(Cl)c1)C2=O
InChIInChI=1S/C22H20Cl2N3O2PS/c1-4-30-29-21-18-15(20(26(2)31-3)14-6-5-9-25-19(14)21)12-27(22(18)28)11-13-7-8-16(23)17(24)10-13/h4-10,30H,1,11-12H2,2-3H3
InChIKeyMGPJGEGXUXRPNI-UHFFFAOYSA-N
XLogP6.53
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.37
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 7-[(3,4-dichlorophenyl)methyl]-9-ethenylphosphanyloxy-5-[methyl(methylsulfanyl)amino]-6H-pyrrolo[3,4-g]quinolin-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[(3,4-dichlorophenyl)methyl]-9-ethenylphosphanyloxy-5-[methyl(methylsulfanyl)amino]-6H-pyrrolo[3,4-g]quinolin-8-one?
The IUPAC name of 7-[(3,4-dichlorophenyl)methyl]-9-ethenylphosphanyloxy-5-[methyl(methylsulfanyl)amino]-6H-pyrrolo[3,4-g]quinolin-8-one (CID 89376998) is 7-[(3,4-dichlorophenyl)methyl]-9-ethenylphosphanyloxy-5-[methyl(methylsulfanyl)amino]-6H-pyrrolo[3,4-g]quinolin-8-one.
What is the SMILES notation for 7-[(3,4-dichlorophenyl)methyl]-9-ethenylphosphanyloxy-5-[methyl(methylsulfanyl)amino]-6H-pyrrolo[3,4-g]quinolin-8-one?
The canonical SMILES for 7-[(3,4-dichlorophenyl)methyl]-9-ethenylphosphanyloxy-5-[methyl(methylsulfanyl)amino]-6H-pyrrolo[3,4-g]quinolin-8-one is C=CPOc1c2c(c(N(C)SC)c3cccnc13)CN(Cc1ccc(Cl)c(Cl)c1)C2=O.
What is the InChIKey of 7-[(3,4-dichlorophenyl)methyl]-9-ethenylphosphanyloxy-5-[methyl(methylsulfanyl)amino]-6H-pyrrolo[3,4-g]quinolin-8-one?
The InChIKey is MGPJGEGXUXRPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N3O2PS/c1-4-30-29-21-18-15(20(26(2)31-3)14-6-5-9-25-19(14)21)12-27(22(18)28)11-13-7-8-16(23)17(24)10-13/h4-10,30H,1,11-12H2,2-3H3.
What are the key properties of 7-[(3,4-dichlorophenyl)methyl]-9-ethenylphosphanyloxy-5-[methyl(methylsulfanyl)amino]-6H-pyrrolo[3,4-g]quinolin-8-one?
7-[(3,4-dichlorophenyl)methyl]-9-ethenylphosphanyloxy-5-[methyl(methylsulfanyl)amino]-6H-pyrrolo[3,4-g]quinolin-8-one has a molecular weight of 492.37 g/mol, XLogP of 6.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3,4-dichlorophenyl)methyl]-9-ethenylphosphanyloxy-5-[methyl(methylsulfanyl)amino]-6H-pyrrolo[3,4-g]quinolin-8-one is sourced from PubChem (CID 89376998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).