methyl (7S)-7-methyl-2-(2-phenylethyl)-3,7,8,9-tetrahydroimidazo[4,5-f]quinoline-6-carboxylate

C21H23N3O2 — CID 138472475

IUPACmethyl (7S)-7-methyl-2-(2-phenylethyl)-3,7,8,9-tetrahydroimidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3[nH]c(CCc4ccccc4)nc3c2CC[C@@H]1C
InChIInChI=1S/C21H23N3O2/c1-14-8-10-16-18(24(14)21(25)26-2)12-11-17-20(16)23-19(22-17)13-9-15-6-4-3-5-7-15/h3-7,11-12,14H,8-10,13H2,1-2H3,(H,22,23)/t14-/m0/s1
InChIKeyMAUMIPXPTAKWPI-AWEZNQCLSA-N
MW349.43 g/mol
LogP4.26
Rot. Bonds3

About methyl (7S)-7-methyl-2-(2-phenylethyl)-3,7,8,9-tetrahydroimidazo[4,5-f]quinoline-6-carboxylate

methyl (7S)-7-methyl-2-(2-phenylethyl)-3,7,8,9-tetrahydroimidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 138472475) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is methyl (7S)-7-methyl-2-(2-phenylethyl)-3,7,8,9-tetrahydroimidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl (7S)-7-methyl-2-(2-phenylethyl)-3,7,8,9-tetrahydroimidazo[4,5-f]quinoline-6-carboxylate
PubChem CID138472475
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Namemethyl (7S)-7-methyl-2-(2-phenylethyl)-3,7,8,9-tetrahydroimidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3[nH]c(CCc4ccccc4)nc3c2CC[C@@H]1C
InChIInChI=1S/C21H23N3O2/c1-14-8-10-16-18(24(14)21(25)26-2)12-11-17-20(16)23-19(22-17)13-9-15-6-4-3-5-7-15/h3-7,11-12,14H,8-10,13H2,1-2H3,(H,22,23)/t14-/m0/s1
InChIKeyMAUMIPXPTAKWPI-AWEZNQCLSA-N
XLogP4.26
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (7S)-7-methyl-2-(2-phenylethyl)-3,7,8,9-tetrahydroimidazo[4,5-f]quinoline-6-carboxylate 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 methyl (7S)-7-methyl-2-(2-phenylethyl)-3,7,8,9-tetrahydroimidazo[4,5-f]quinoline-6-carboxylate?
The IUPAC name of methyl (7S)-7-methyl-2-(2-phenylethyl)-3,7,8,9-tetrahydroimidazo[4,5-f]quinoline-6-carboxylate (CID 138472475) is methyl (7S)-7-methyl-2-(2-phenylethyl)-3,7,8,9-tetrahydroimidazo[4,5-f]quinoline-6-carboxylate.
What is the SMILES notation for methyl (7S)-7-methyl-2-(2-phenylethyl)-3,7,8,9-tetrahydroimidazo[4,5-f]quinoline-6-carboxylate?
The canonical SMILES for methyl (7S)-7-methyl-2-(2-phenylethyl)-3,7,8,9-tetrahydroimidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3[nH]c(CCc4ccccc4)nc3c2CC[C@@H]1C.
What is the InChIKey of methyl (7S)-7-methyl-2-(2-phenylethyl)-3,7,8,9-tetrahydroimidazo[4,5-f]quinoline-6-carboxylate?
The InChIKey is MAUMIPXPTAKWPI-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-14-8-10-16-18(24(14)21(25)26-2)12-11-17-20(16)23-19(22-17)13-9-15-6-4-3-5-7-15/h3-7,11-12,14H,8-10,13H2,1-2H3,(H,22,23)/t14-/m0/s1.
What are the key properties of methyl (7S)-7-methyl-2-(2-phenylethyl)-3,7,8,9-tetrahydroimidazo[4,5-f]quinoline-6-carboxylate?
methyl (7S)-7-methyl-2-(2-phenylethyl)-3,7,8,9-tetrahydroimidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-7-methyl-2-(2-phenylethyl)-3,7,8,9-tetrahydroimidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 138472475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).