methyl 2-(2,3-dimethylphenyl)-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]acetate

C39H48N4O2 — CID 44573341

IUPACmethyl 2-(2,3-dimethylphenyl)-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]acetate
SMILESCOC(=O)C(c1cccc(C)c1C)N1CCC(CCN2[C@@H]3CC[C@H]2CC(n2c(C)nc4ccccc42)C3)(c2ccccc2)CC1
InChIInChI=1S/C39H48N4O2/c1-27-11-10-14-34(28(27)2)37(38(44)45-4)41-22-19-39(20-23-41,30-12-6-5-7-13-30)21-24-42-31-17-18-32(42)26-33(25-31)43-29(3)40-35-15-8-9-16-36(35)43/h5-16,31-33,37H,17-26H2,1-4H3/t31-,32+,33?,37?
InChIKeyFJROMRAVXXGMPG-LTYDZOLFSA-N
MW604.84 g/mol
LogP7.47
Rot. Bonds8

About methyl 2-(2,3-dimethylphenyl)-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]acetate

methyl 2-(2,3-dimethylphenyl)-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]acetate (PubChem CID 44573341) has the molecular formula C39H48N4O2 and a molecular weight of 604.84 g/mol. Its IUPAC name is methyl 2-(2,3-dimethylphenyl)-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-(2,3-dimethylphenyl)-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]acetate
PubChem CID44573341
Molecular FormulaC39H48N4O2
Molecular Weight604.84 g/mol
Exact Mass604.38
IUPAC Namemethyl 2-(2,3-dimethylphenyl)-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]acetate
SMILESCOC(=O)C(c1cccc(C)c1C)N1CCC(CCN2[C@@H]3CC[C@H]2CC(n2c(C)nc4ccccc42)C3)(c2ccccc2)CC1
InChIInChI=1S/C39H48N4O2/c1-27-11-10-14-34(28(27)2)37(38(44)45-4)41-22-19-39(20-23-41,30-12-6-5-7-13-30)21-24-42-31-17-18-32(42)26-33(25-31)43-29(3)40-35-15-8-9-16-36(35)43/h5-16,31-33,37H,17-26H2,1-4H3/t31-,32+,33?,37?
InChIKeyFJROMRAVXXGMPG-LTYDZOLFSA-N
XLogP7.47
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.84
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-(2,3-dimethylphenyl)-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]acetate 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 2-(2,3-dimethylphenyl)-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]acetate?
The IUPAC name of methyl 2-(2,3-dimethylphenyl)-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]acetate (CID 44573341) is methyl 2-(2,3-dimethylphenyl)-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]acetate.
What is the SMILES notation for methyl 2-(2,3-dimethylphenyl)-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]acetate?
The canonical SMILES for methyl 2-(2,3-dimethylphenyl)-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]acetate is COC(=O)C(c1cccc(C)c1C)N1CCC(CCN2[C@@H]3CC[C@H]2CC(n2c(C)nc4ccccc42)C3)(c2ccccc2)CC1.
What is the InChIKey of methyl 2-(2,3-dimethylphenyl)-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]acetate?
The InChIKey is FJROMRAVXXGMPG-LTYDZOLFSA-N. The full InChI is InChI=1S/C39H48N4O2/c1-27-11-10-14-34(28(27)2)37(38(44)45-4)41-22-19-39(20-23-41,30-12-6-5-7-13-30)21-24-42-31-17-18-32(42)26-33(25-31)43-29(3)40-35-15-8-9-16-36(35)43/h5-16,31-33,37H,17-26H2,1-4H3/t31-,32+,33?,37?.
What are the key properties of methyl 2-(2,3-dimethylphenyl)-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]acetate?
methyl 2-(2,3-dimethylphenyl)-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]acetate has a molecular weight of 604.84 g/mol, XLogP of 7.47, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,3-dimethylphenyl)-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]acetate is sourced from PubChem (CID 44573341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).