6-[(4-dimethylphosphorylphenyl)-[ethyl(methyl)amino]-(3-methylimidazol-4-yl)methyl]-4-(3-ethoxyphenyl)-1-methylquinolin-2-one

C34H39N4O3P — CID 21302357

IUPAC6-[(4-dimethylphosphorylphenyl)-[ethyl(methyl)amino]-(3-methylimidazol-4-yl)methyl]-4-(3-ethoxyphenyl)-1-methylquinolin-2-one
SMILESCCOc1cccc(-c2cc(=O)n(C)c3ccc(C(c4ccc(P(C)(C)=O)cc4)(c4cncn4C)N(C)CC)cc23)c1
InChIInChI=1S/C34H39N4O3P/c1-8-37(4)34(32-22-35-23-36(32)3,25-13-16-28(17-14-25)42(6,7)40)26-15-18-31-30(20-26)29(21-33(39)38(31)5)24-11-10-12-27(19-24)41-9-2/h10-23H,8-9H2,1-7H3
InChIKeyMDTUMEKKKTWKND-UHFFFAOYSA-N
MW582.69 g/mol
LogP5.83
Rot. Bonds9

About 6-[(4-dimethylphosphorylphenyl)-[ethyl(methyl)amino]-(3-methylimidazol-4-yl)methyl]-4-(3-ethoxyphenyl)-1-methylquinolin-2-one

6-[(4-dimethylphosphorylphenyl)-[ethyl(methyl)amino]-(3-methylimidazol-4-yl)methyl]-4-(3-ethoxyphenyl)-1-methylquinolin-2-one (PubChem CID 21302357) has the molecular formula C34H39N4O3P and a molecular weight of 582.69 g/mol. Its IUPAC name is 6-[(4-dimethylphosphorylphenyl)-[ethyl(methyl)amino]-(3-methylimidazol-4-yl)methyl]-4-(3-ethoxyphenyl)-1-methylquinolin-2-one.

Molecular Properties

Compound Name6-[(4-dimethylphosphorylphenyl)-[ethyl(methyl)amino]-(3-methylimidazol-4-yl)methyl]-4-(3-ethoxyphenyl)-1-methylquinolin-2-one
PubChem CID21302357
Molecular FormulaC34H39N4O3P
Molecular Weight582.69 g/mol
Exact Mass582.28
IUPAC Name6-[(4-dimethylphosphorylphenyl)-[ethyl(methyl)amino]-(3-methylimidazol-4-yl)methyl]-4-(3-ethoxyphenyl)-1-methylquinolin-2-one
SMILESCCOc1cccc(-c2cc(=O)n(C)c3ccc(C(c4ccc(P(C)(C)=O)cc4)(c4cncn4C)N(C)CC)cc23)c1
InChIInChI=1S/C34H39N4O3P/c1-8-37(4)34(32-22-35-23-36(32)3,25-13-16-28(17-14-25)42(6,7)40)26-15-18-31-30(20-26)29(21-33(39)38(31)5)24-11-10-12-27(19-24)41-9-2/h10-23H,8-9H2,1-7H3
InChIKeyMDTUMEKKKTWKND-UHFFFAOYSA-N
XLogP5.83
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.69
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-dimethylphosphorylphenyl)-[ethyl(methyl)amino]-(3-methylimidazol-4-yl)methyl]-4-(3-ethoxyphenyl)-1-methylquinolin-2-one?
The IUPAC name of 6-[(4-dimethylphosphorylphenyl)-[ethyl(methyl)amino]-(3-methylimidazol-4-yl)methyl]-4-(3-ethoxyphenyl)-1-methylquinolin-2-one (CID 21302357) is 6-[(4-dimethylphosphorylphenyl)-[ethyl(methyl)amino]-(3-methylimidazol-4-yl)methyl]-4-(3-ethoxyphenyl)-1-methylquinolin-2-one.
What is the SMILES notation for 6-[(4-dimethylphosphorylphenyl)-[ethyl(methyl)amino]-(3-methylimidazol-4-yl)methyl]-4-(3-ethoxyphenyl)-1-methylquinolin-2-one?
The canonical SMILES for 6-[(4-dimethylphosphorylphenyl)-[ethyl(methyl)amino]-(3-methylimidazol-4-yl)methyl]-4-(3-ethoxyphenyl)-1-methylquinolin-2-one is CCOc1cccc(-c2cc(=O)n(C)c3ccc(C(c4ccc(P(C)(C)=O)cc4)(c4cncn4C)N(C)CC)cc23)c1.
What is the InChIKey of 6-[(4-dimethylphosphorylphenyl)-[ethyl(methyl)amino]-(3-methylimidazol-4-yl)methyl]-4-(3-ethoxyphenyl)-1-methylquinolin-2-one?
The InChIKey is MDTUMEKKKTWKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N4O3P/c1-8-37(4)34(32-22-35-23-36(32)3,25-13-16-28(17-14-25)42(6,7)40)26-15-18-31-30(20-26)29(21-33(39)38(31)5)24-11-10-12-27(19-24)41-9-2/h10-23H,8-9H2,1-7H3.
What are the key properties of 6-[(4-dimethylphosphorylphenyl)-[ethyl(methyl)amino]-(3-methylimidazol-4-yl)methyl]-4-(3-ethoxyphenyl)-1-methylquinolin-2-one?
6-[(4-dimethylphosphorylphenyl)-[ethyl(methyl)amino]-(3-methylimidazol-4-yl)methyl]-4-(3-ethoxyphenyl)-1-methylquinolin-2-one has a molecular weight of 582.69 g/mol, XLogP of 5.83, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-dimethylphosphorylphenyl)-[ethyl(methyl)amino]-(3-methylimidazol-4-yl)methyl]-4-(3-ethoxyphenyl)-1-methylquinolin-2-one is sourced from PubChem (CID 21302357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).