methyl 2-benzyl-3-(2,2-dimethoxyethyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C24H29N3O4 — CID 142546127

IUPACmethyl 2-benzyl-3-(2,2-dimethoxyethyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3CC(OC)OC)c2CCC1C
InChIInChI=1S/C24H29N3O4/c1-16-10-11-18-19(27(16)24(28)31-4)12-13-20-23(18)25-21(14-17-8-6-5-7-9-17)26(20)15-22(29-2)30-3/h5-9,12-13,16,22H,10-11,14-15H2,1-4H3
InChIKeyULWUIOKDRHLSAE-UHFFFAOYSA-N
MW423.51 g/mol
LogP4.15
Rot. Bonds6

About methyl 2-benzyl-3-(2,2-dimethoxyethyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

methyl 2-benzyl-3-(2,2-dimethoxyethyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 142546127) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is methyl 2-benzyl-3-(2,2-dimethoxyethyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-benzyl-3-(2,2-dimethoxyethyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
PubChem CID142546127
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Namemethyl 2-benzyl-3-(2,2-dimethoxyethyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3CC(OC)OC)c2CCC1C
InChIInChI=1S/C24H29N3O4/c1-16-10-11-18-19(27(16)24(28)31-4)12-13-20-23(18)25-21(14-17-8-6-5-7-9-17)26(20)15-22(29-2)30-3/h5-9,12-13,16,22H,10-11,14-15H2,1-4H3
InChIKeyULWUIOKDRHLSAE-UHFFFAOYSA-N
XLogP4.15
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 2-benzyl-3-(2,2-dimethoxyethyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate with MolForge

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Related Compounds

methyl (7S)-3-(azetidin-3-yl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
CID 138479153
methyl (7S)-2-benzyl-3-[(1R)-1-cyclohexylethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
CID 165078439
methyl (7S)-2-benzyl-3-[2-(1,1-dioxo-1,3-thiazinan-3-yl)ethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
CID 154978960
methyl (7S)-2-benzyl-7-methyl-3-[(2R)-2-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
CID 164514079
methyl 3-[2-(dimethylamino)ethyl]-7-methyl-2-(2-phenylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
CID 138479419
methyl (7S)-2-benzyl-3-[(1R,3R)-3-ethylcyclohexyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
CID 176983491
methyl (7S)-2-benzyl-3-[(1S,3S)-3-cyanocyclohexyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
CID 142545880
methyl (7S)-2-benzyl-7-methyl-3-(2-methyl-2-azaspiro[3.5]nonan-7-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
CID 142546276
cis-(1S,4S)-4-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]-2,2-dimethylcyclohexane-1-carboxylic acid
CID 138472716
(7S)-2-benzyl-7-methyl-3-(3-methylsulfonylpropyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid
CID 174210354
2-benzyl-3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid
CID 138472724
(7S)-2-benzyl-3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid
CID 138472285

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-3-(2,2-dimethoxyethyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The IUPAC name of methyl 2-benzyl-3-(2,2-dimethoxyethyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 142546127) is methyl 2-benzyl-3-(2,2-dimethoxyethyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.
What is the SMILES notation for methyl 2-benzyl-3-(2,2-dimethoxyethyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The canonical SMILES for methyl 2-benzyl-3-(2,2-dimethoxyethyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3CC(OC)OC)c2CCC1C.
What is the InChIKey of methyl 2-benzyl-3-(2,2-dimethoxyethyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The InChIKey is ULWUIOKDRHLSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-16-10-11-18-19(27(16)24(28)31-4)12-13-20-23(18)25-21(14-17-8-6-5-7-9-17)26(20)15-22(29-2)30-3/h5-9,12-13,16,22H,10-11,14-15H2,1-4H3.
What are the key properties of methyl 2-benzyl-3-(2,2-dimethoxyethyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
methyl 2-benzyl-3-(2,2-dimethoxyethyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 423.51 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzyl-3-(2,2-dimethoxyethyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 142546127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).