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

C23H26N4O2 — CID 138479153

IUPACmethyl (7S)-3-(azetidin-3-yl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3C3CNC3)c2CC[C@@H]1C
InChIInChI=1S/C23H26N4O2/c1-15-8-9-18-19(26(15)23(28)29-2)10-11-20-22(18)25-21(27(20)17-13-24-14-17)12-16-6-4-3-5-7-16/h3-7,10-11,15,17,24H,8-9,12-14H2,1-2H3/t15-/m0/s1
InChIKeyWWBMYNUKDHQKKW-HNNXBMFYSA-N
MW390.49 g/mol
LogP3.68
Rot. Bonds3

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

methyl (7S)-3-(azetidin-3-yl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 138479153) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is methyl (7S)-3-(azetidin-3-yl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl (7S)-3-(azetidin-3-yl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
PubChem CID138479153
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Namemethyl (7S)-3-(azetidin-3-yl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3C3CNC3)c2CC[C@@H]1C
InChIInChI=1S/C23H26N4O2/c1-15-8-9-18-19(26(15)23(28)29-2)10-11-20-22(18)25-21(27(20)17-13-24-14-17)12-16-6-4-3-5-7-16/h3-7,10-11,15,17,24H,8-9,12-14H2,1-2H3/t15-/m0/s1
InChIKeyWWBMYNUKDHQKKW-HNNXBMFYSA-N
XLogP3.68
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

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 (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-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
methyl (7S)-2-benzyl-3-[(1S,3S)-3-cyanocyclohexyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
CID 142545880
2-benzyl-7-methyl-3-pyrrolidin-3-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid
CID 174211915
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
2-benzyl-7-methyl-3-piperidin-3-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid
CID 174211213
methyl 2-benzyl-3-(2,2-dimethoxyethyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
CID 142546127
2-[[(7S)-3-cyclohexyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]methyl]benzoic acid
CID 138479446
4-[2-[(3-cyanophenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 174210725
(7S)-2-benzyl-7-methyl-3-[(2R,4R)-2-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid
CID 174207737
methyl (7S)-2-benzyl-3-[(1R)-1-cyclohexylethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
CID 165078439

Frequently Asked Questions

What is the IUPAC name of methyl (7S)-3-(azetidin-3-yl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The IUPAC name of methyl (7S)-3-(azetidin-3-yl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 138479153) is methyl (7S)-3-(azetidin-3-yl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.
What is the SMILES notation for methyl (7S)-3-(azetidin-3-yl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The canonical SMILES for methyl (7S)-3-(azetidin-3-yl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3C3CNC3)c2CC[C@@H]1C.
What is the InChIKey of methyl (7S)-3-(azetidin-3-yl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The InChIKey is WWBMYNUKDHQKKW-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-15-8-9-18-19(26(15)23(28)29-2)10-11-20-22(18)25-21(27(20)17-13-24-14-17)12-16-6-4-3-5-7-16/h3-7,10-11,15,17,24H,8-9,12-14H2,1-2H3/t15-/m0/s1.
What are the key properties of methyl (7S)-3-(azetidin-3-yl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
methyl (7S)-3-(azetidin-3-yl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 390.49 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-3-(azetidin-3-yl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 138479153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).