[4-[(7,8-dimethoxy-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]phosphonic acid

C20H20N3O6P — CID 163399444

IUPAC[4-[(7,8-dimethoxy-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]phosphonic acid
SMILESCOc1cc2ncc3c(c2cc1OC)n(Cc1ccc(P(=O)(O)O)cc1)c(=O)n3C
InChIInChI=1S/C20H20N3O6P/c1-22-16-10-21-15-9-18(29-3)17(28-2)8-14(15)19(16)23(20(22)24)11-12-4-6-13(7-5-12)30(25,26)27/h4-10H,11H2,1-3H3,(H2,25,26,27)
InChIKeyYIQMKEHUSQYIMT-UHFFFAOYSA-N
MW429.37 g/mol
LogP1.76
Rot. Bonds5

About [4-[(7,8-dimethoxy-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]phosphonic acid

[4-[(7,8-dimethoxy-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]phosphonic acid (PubChem CID 163399444) has the molecular formula C20H20N3O6P and a molecular weight of 429.37 g/mol. Its IUPAC name is [4-[(7,8-dimethoxy-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]phosphonic acid.

Molecular Properties

Compound Name[4-[(7,8-dimethoxy-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]phosphonic acid
PubChem CID163399444
Molecular FormulaC20H20N3O6P
Molecular Weight429.37 g/mol
Exact Mass429.11
IUPAC Name[4-[(7,8-dimethoxy-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]phosphonic acid
SMILESCOc1cc2ncc3c(c2cc1OC)n(Cc1ccc(P(=O)(O)O)cc1)c(=O)n3C
InChIInChI=1S/C20H20N3O6P/c1-22-16-10-21-15-9-18(29-3)17(28-2)8-14(15)19(16)23(20(22)24)11-12-4-6-13(7-5-12)30(25,26)27/h4-10H,11H2,1-3H3,(H2,25,26,27)
InChIKeyYIQMKEHUSQYIMT-UHFFFAOYSA-N
XLogP1.76
TPSA115.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.37
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-(7,8-dimethoxy-1-methylimidazo[4,5-c]quinolin-2-yl)phenyl]phosphonic acid
CID 163399453
3-[(4-methoxyphenyl)methyl]-1-methyl-2-oxoimidazo[4,5-c]quinoline-7,8-dicarboxylic acid
CID 77107330
3-[(7,8-dimethoxy-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)methyl]azetidine-1-sulfonamide
CID 164820138
4-(aminomethyl)benzenesulfonamide;4-chloro-6,7-dimethoxyquinolin-3-amine;N-(4-chloro-6,7-dimethoxyquinolin-3-yl)-N-methylacetamide;methane;4-[(3,7,8-trimethyl-2-oxoimidazo[4,5-c]quinolin-1-yl)methyl]benzenesulfonamide;hydrochloride
CID 165032681
3-[(4-methoxyphenyl)methyl]-1-methyl-8-pyridin-3-ylimidazo[4,5-c]quinolin-2-one
CID 155551609
3,5-difluoro-4-[7-methoxy-3-methyl-2-oxo-8-(thiophen-3-ylmethoxy)imidazo[4,5-c]quinolin-1-yl]benzonitrile
CID 56847469
1-(2-methoxypropyl)-3-methyl-8-[5-(2-nitrosopropan-2-yl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one
CID 146187603
[4-(7,8-dimethoxyimidazo[4,5-c]quinolin-1-yl)phenyl]methylcarbamic acid
CID 139490700
methyl 3-benzyl-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine-6-carboxylate
CID 59926336
4-[(6,7-dimethoxy-4-oxoquinazolin-3-yl)methyl]benzoate
CID 7749360
4-[(5,6-dimethoxybenzimidazol-1-yl)methyl]benzoic acid
CID 94723431
tert-butyl N-[4-[(7,8-dimethoxyimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]carbamate
CID 139505183

Frequently Asked Questions

What is the IUPAC name of [4-[(7,8-dimethoxy-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]phosphonic acid?
The IUPAC name of [4-[(7,8-dimethoxy-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]phosphonic acid (CID 163399444) is [4-[(7,8-dimethoxy-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]phosphonic acid.
What is the SMILES notation for [4-[(7,8-dimethoxy-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]phosphonic acid?
The canonical SMILES for [4-[(7,8-dimethoxy-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]phosphonic acid is COc1cc2ncc3c(c2cc1OC)n(Cc1ccc(P(=O)(O)O)cc1)c(=O)n3C.
What is the InChIKey of [4-[(7,8-dimethoxy-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]phosphonic acid?
The InChIKey is YIQMKEHUSQYIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N3O6P/c1-22-16-10-21-15-9-18(29-3)17(28-2)8-14(15)19(16)23(20(22)24)11-12-4-6-13(7-5-12)30(25,26)27/h4-10H,11H2,1-3H3,(H2,25,26,27).
What are the key properties of [4-[(7,8-dimethoxy-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]phosphonic acid?
[4-[(7,8-dimethoxy-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]phosphonic acid has a molecular weight of 429.37 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(7,8-dimethoxy-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]phosphonic acid is sourced from PubChem (CID 163399444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).