methyl (4S)-3-[(4S,5S)-1,3-dimethyl-4,5-diphenylimidazolidin-2-yl]-4-naphthalen-1-yl-4H-quinoline-1-carboxylate

C38H35N3O2 — CID 100986246

IUPACmethyl (4S)-3-[(4S,5S)-1,3-dimethyl-4,5-diphenylimidazolidin-2-yl]-4-naphthalen-1-yl-4H-quinoline-1-carboxylate
SMILESCOC(=O)N1C=C(C2N(C)[C@@H](c3ccccc3)[C@H](c3ccccc3)N2C)[C@@H](c2cccc3ccccc23)c2ccccc21
InChIInChI=1S/C38H35N3O2/c1-39-35(27-16-6-4-7-17-27)36(28-18-8-5-9-19-28)40(2)37(39)32-25-41(38(42)43-3)33-24-13-12-22-31(33)34(32)30-23-14-20-26-15-10-11-21-29(26)30/h4-25,34-37H,1-3H3/t34-,35-,36-/m0/s1
InChIKeyMBGSQTQWWZLKQX-KVBYWJEESA-N
MW565.72 g/mol
LogP8.13
Rot. Bonds4

About methyl (4S)-3-[(4S,5S)-1,3-dimethyl-4,5-diphenylimidazolidin-2-yl]-4-naphthalen-1-yl-4H-quinoline-1-carboxylate

methyl (4S)-3-[(4S,5S)-1,3-dimethyl-4,5-diphenylimidazolidin-2-yl]-4-naphthalen-1-yl-4H-quinoline-1-carboxylate (PubChem CID 100986246) has the molecular formula C38H35N3O2 and a molecular weight of 565.72 g/mol. Its IUPAC name is methyl (4S)-3-[(4S,5S)-1,3-dimethyl-4,5-diphenylimidazolidin-2-yl]-4-naphthalen-1-yl-4H-quinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-3-[(4S,5S)-1,3-dimethyl-4,5-diphenylimidazolidin-2-yl]-4-naphthalen-1-yl-4H-quinoline-1-carboxylate
PubChem CID100986246
Molecular FormulaC38H35N3O2
Molecular Weight565.72 g/mol
Exact Mass565.27
IUPAC Namemethyl (4S)-3-[(4S,5S)-1,3-dimethyl-4,5-diphenylimidazolidin-2-yl]-4-naphthalen-1-yl-4H-quinoline-1-carboxylate
SMILESCOC(=O)N1C=C(C2N(C)[C@@H](c3ccccc3)[C@H](c3ccccc3)N2C)[C@@H](c2cccc3ccccc23)c2ccccc21
InChIInChI=1S/C38H35N3O2/c1-39-35(27-16-6-4-7-17-27)36(28-18-8-5-9-19-28)40(2)37(39)32-25-41(38(42)43-3)33-24-13-12-22-31(33)34(32)30-23-14-20-26-15-10-11-21-29(26)30/h4-25,34-37H,1-3H3/t34-,35-,36-/m0/s1
InChIKeyMBGSQTQWWZLKQX-KVBYWJEESA-N
XLogP8.13
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.72
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (4S)-3-[(4S,5S)-1,3-dimethyl-4,5-diphenylimidazolidin-2-yl]-4-naphthalen-1-yl-4H-quinoline-1-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 (4S)-3-[(4S,5S)-1,3-dimethyl-4,5-diphenylimidazolidin-2-yl]-4-naphthalen-1-yl-4H-quinoline-1-carboxylate?
The IUPAC name of methyl (4S)-3-[(4S,5S)-1,3-dimethyl-4,5-diphenylimidazolidin-2-yl]-4-naphthalen-1-yl-4H-quinoline-1-carboxylate (CID 100986246) is methyl (4S)-3-[(4S,5S)-1,3-dimethyl-4,5-diphenylimidazolidin-2-yl]-4-naphthalen-1-yl-4H-quinoline-1-carboxylate.
What is the SMILES notation for methyl (4S)-3-[(4S,5S)-1,3-dimethyl-4,5-diphenylimidazolidin-2-yl]-4-naphthalen-1-yl-4H-quinoline-1-carboxylate?
The canonical SMILES for methyl (4S)-3-[(4S,5S)-1,3-dimethyl-4,5-diphenylimidazolidin-2-yl]-4-naphthalen-1-yl-4H-quinoline-1-carboxylate is COC(=O)N1C=C(C2N(C)[C@@H](c3ccccc3)[C@H](c3ccccc3)N2C)[C@@H](c2cccc3ccccc23)c2ccccc21.
What is the InChIKey of methyl (4S)-3-[(4S,5S)-1,3-dimethyl-4,5-diphenylimidazolidin-2-yl]-4-naphthalen-1-yl-4H-quinoline-1-carboxylate?
The InChIKey is MBGSQTQWWZLKQX-KVBYWJEESA-N. The full InChI is InChI=1S/C38H35N3O2/c1-39-35(27-16-6-4-7-17-27)36(28-18-8-5-9-19-28)40(2)37(39)32-25-41(38(42)43-3)33-24-13-12-22-31(33)34(32)30-23-14-20-26-15-10-11-21-29(26)30/h4-25,34-37H,1-3H3/t34-,35-,36-/m0/s1.
What are the key properties of methyl (4S)-3-[(4S,5S)-1,3-dimethyl-4,5-diphenylimidazolidin-2-yl]-4-naphthalen-1-yl-4H-quinoline-1-carboxylate?
methyl (4S)-3-[(4S,5S)-1,3-dimethyl-4,5-diphenylimidazolidin-2-yl]-4-naphthalen-1-yl-4H-quinoline-1-carboxylate has a molecular weight of 565.72 g/mol, XLogP of 8.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-3-[(4S,5S)-1,3-dimethyl-4,5-diphenylimidazolidin-2-yl]-4-naphthalen-1-yl-4H-quinoline-1-carboxylate is sourced from PubChem (CID 100986246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).