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

C29H29N4O3P — CID 21302379

IUPAC6-[amino-(4-hydroxyphenyl)-(3-methylimidazol-4-yl)methyl]-4-(3-dimethylphosphorylphenyl)-1-methylquinolin-2-one
SMILESCn1cncc1C(N)(c1ccc(O)cc1)c1ccc2c(c1)c(-c1cccc(P(C)(C)=O)c1)cc(=O)n2C
InChIInChI=1S/C29H29N4O3P/c1-32-18-31-17-27(32)29(30,20-8-11-22(34)12-9-20)21-10-13-26-25(15-21)24(16-28(35)33(26)2)19-6-5-7-23(14-19)37(3,4)36/h5-18,34H,30H2,1-4H3
InChIKeyXMTJEDXQDNBUMZ-UHFFFAOYSA-N
MW512.55 g/mol
LogP4.14
Rot. Bonds5

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

6-[amino-(4-hydroxyphenyl)-(3-methylimidazol-4-yl)methyl]-4-(3-dimethylphosphorylphenyl)-1-methylquinolin-2-one (PubChem CID 21302379) has the molecular formula C29H29N4O3P and a molecular weight of 512.55 g/mol. Its IUPAC name is 6-[amino-(4-hydroxyphenyl)-(3-methylimidazol-4-yl)methyl]-4-(3-dimethylphosphorylphenyl)-1-methylquinolin-2-one.

Molecular Properties

Compound Name6-[amino-(4-hydroxyphenyl)-(3-methylimidazol-4-yl)methyl]-4-(3-dimethylphosphorylphenyl)-1-methylquinolin-2-one
PubChem CID21302379
Molecular FormulaC29H29N4O3P
Molecular Weight512.55 g/mol
Exact Mass512.20
IUPAC Name6-[amino-(4-hydroxyphenyl)-(3-methylimidazol-4-yl)methyl]-4-(3-dimethylphosphorylphenyl)-1-methylquinolin-2-one
SMILESCn1cncc1C(N)(c1ccc(O)cc1)c1ccc2c(c1)c(-c1cccc(P(C)(C)=O)c1)cc(=O)n2C
InChIInChI=1S/C29H29N4O3P/c1-32-18-31-17-27(32)29(30,20-8-11-22(34)12-9-20)21-10-13-26-25(15-21)24(16-28(35)33(26)2)19-6-5-7-23(14-19)37(3,4)36/h5-18,34H,30H2,1-4H3
InChIKeyXMTJEDXQDNBUMZ-UHFFFAOYSA-N
XLogP4.14
TPSA103.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.55
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[amino-(4-hydroxyphenyl)-(3-methylimidazol-4-yl)methyl]-4-(3-dimethylphosphorylphenyl)-1-methylquinolin-2-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 6-[amino-(4-hydroxyphenyl)-(3-methylimidazol-4-yl)methyl]-4-(3-dimethylphosphorylphenyl)-1-methylquinolin-2-one?
The IUPAC name of 6-[amino-(4-hydroxyphenyl)-(3-methylimidazol-4-yl)methyl]-4-(3-dimethylphosphorylphenyl)-1-methylquinolin-2-one (CID 21302379) is 6-[amino-(4-hydroxyphenyl)-(3-methylimidazol-4-yl)methyl]-4-(3-dimethylphosphorylphenyl)-1-methylquinolin-2-one.
What is the SMILES notation for 6-[amino-(4-hydroxyphenyl)-(3-methylimidazol-4-yl)methyl]-4-(3-dimethylphosphorylphenyl)-1-methylquinolin-2-one?
The canonical SMILES for 6-[amino-(4-hydroxyphenyl)-(3-methylimidazol-4-yl)methyl]-4-(3-dimethylphosphorylphenyl)-1-methylquinolin-2-one is Cn1cncc1C(N)(c1ccc(O)cc1)c1ccc2c(c1)c(-c1cccc(P(C)(C)=O)c1)cc(=O)n2C.
What is the InChIKey of 6-[amino-(4-hydroxyphenyl)-(3-methylimidazol-4-yl)methyl]-4-(3-dimethylphosphorylphenyl)-1-methylquinolin-2-one?
The InChIKey is XMTJEDXQDNBUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N4O3P/c1-32-18-31-17-27(32)29(30,20-8-11-22(34)12-9-20)21-10-13-26-25(15-21)24(16-28(35)33(26)2)19-6-5-7-23(14-19)37(3,4)36/h5-18,34H,30H2,1-4H3.
What are the key properties of 6-[amino-(4-hydroxyphenyl)-(3-methylimidazol-4-yl)methyl]-4-(3-dimethylphosphorylphenyl)-1-methylquinolin-2-one?
6-[amino-(4-hydroxyphenyl)-(3-methylimidazol-4-yl)methyl]-4-(3-dimethylphosphorylphenyl)-1-methylquinolin-2-one has a molecular weight of 512.55 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[amino-(4-hydroxyphenyl)-(3-methylimidazol-4-yl)methyl]-4-(3-dimethylphosphorylphenyl)-1-methylquinolin-2-one is sourced from PubChem (CID 21302379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).