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

C37H44N4O2 — CID 44573340

IUPACmethyl 2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-phenylacetate
SMILESCOC(=O)C(c1ccccc1)N1CCC(CCN2[C@@H]3CC[C@H]2CC(n2c(C)nc4ccccc42)C3)(c2ccccc2)CC1
InChIInChI=1S/C37H44N4O2/c1-27-38-33-15-9-10-16-34(33)41(27)32-25-30-17-18-31(26-32)40(30)24-21-37(29-13-7-4-8-14-29)19-22-39(23-20-37)35(36(42)43-2)28-11-5-3-6-12-28/h3-16,30-32,35H,17-26H2,1-2H3/t30-,31+,32?,35?
InChIKeyDOKCTIDKDIKECV-HXWMYPCCSA-N
MW576.79 g/mol
LogP6.85
Rot. Bonds8

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

methyl 2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-phenylacetate (PubChem CID 44573340) has the molecular formula C37H44N4O2 and a molecular weight of 576.79 g/mol. Its IUPAC name is methyl 2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-phenylacetate
PubChem CID44573340
Molecular FormulaC37H44N4O2
Molecular Weight576.79 g/mol
Exact Mass576.35
IUPAC Namemethyl 2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-phenylacetate
SMILESCOC(=O)C(c1ccccc1)N1CCC(CCN2[C@@H]3CC[C@H]2CC(n2c(C)nc4ccccc42)C3)(c2ccccc2)CC1
InChIInChI=1S/C37H44N4O2/c1-27-38-33-15-9-10-16-34(33)41(27)32-25-30-17-18-31(26-32)40(30)24-21-37(29-13-7-4-8-14-29)19-22-39(23-20-37)35(36(42)43-2)28-11-5-3-6-12-28/h3-16,30-32,35H,17-26H2,1-2H3/t30-,31+,32?,35?
InChIKeyDOKCTIDKDIKECV-HXWMYPCCSA-N
XLogP6.85
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.79
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-phenylacetate with MolForge

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Related Compounds

Bilastine
CID 185460
(R)-{(3S,4S)-3-[4-(3-Benzoimidazol-1-yl-propyl)-piperidin-1-ylmethyl]-4-phenyl-pyrrolidin-1-yl}-cyclohexyl-acetic acid
CID 20672384
methyl 2-(4-fluorophenyl)-2-(4-(2-(3-(2-methyl-1H-benzo[d]imidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl)ethyl)-4-phenylpiperidin-1-yl)acetate
CID 44205000
2,2-dimethyl-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenyl-1-piperidyl]propan-1-one
CID 53260398
{sec-Butyl-[4-(2-ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenyl]-amino}-phenyl-acetic acid
CID 10322504
(E)-cyclopentyl N-cyano-4-(2-(3-(2-methyl-1H-benzo[d]imidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl)ethyl)-4-phenylpiperidine-1-carbimidate
CID 10325578
2-(4-fluorophenyl)-2-(4-(3-fluorophenyl)-4-{2-[(1R,5S)-3-(2-methyl-1H-benzimidazol-1-yl)-8-azabicyclo[3.2.1]oct-8-yl]ethyl}piperidin-1-yl)-N-methylacetamide
CID 10326415
{[4-(2-Ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenyl]-propyl-amino}-phenyl-acetic acid
CID 10344052
2-(2,6-dimethylphenyl)-2-(4-(2-(3-(2-methyl-1H-benzo[d]imidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl)ethyl)-4-phenylpiperidin-1-yl)acetic acid
CID 10348408
2-(2,3-dimethylphenyl)-2-(4-(2-(3-(2-methyl-1H-benzo[d]imidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl)ethyl)-4-phenylpiperidin-1-yl)acetic acid
CID 10438399
(R)-[(3S,4S)-3-(4-Benzoimidazol-1-yl-piperidin-1-ylmethyl)-4-phenyl-pyrrolidin-1-yl]-cyclohexyl-acetic acid
CID 20664156
(R)-Cyclohexyl-[(3S,4S)-3-(4-imidazo[4,5-b]pyridin-3-yl-piperidin-1-ylmethyl)-4-phenyl-pyrrolidin-1-yl]-acetic acid
CID 20664163

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-phenylacetate?
The IUPAC name of methyl 2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-phenylacetate (CID 44573340) is methyl 2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-phenylacetate.
What is the SMILES notation for methyl 2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-phenylacetate?
The canonical SMILES for methyl 2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-phenylacetate is COC(=O)C(c1ccccc1)N1CCC(CCN2[C@@H]3CC[C@H]2CC(n2c(C)nc4ccccc42)C3)(c2ccccc2)CC1.
What is the InChIKey of methyl 2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-phenylacetate?
The InChIKey is DOKCTIDKDIKECV-HXWMYPCCSA-N. The full InChI is InChI=1S/C37H44N4O2/c1-27-38-33-15-9-10-16-34(33)41(27)32-25-30-17-18-31(26-32)40(30)24-21-37(29-13-7-4-8-14-29)19-22-39(23-20-37)35(36(42)43-2)28-11-5-3-6-12-28/h3-16,30-32,35H,17-26H2,1-2H3/t30-,31+,32?,35?.
What are the key properties of methyl 2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-phenylacetate?
methyl 2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-phenylacetate has a molecular weight of 576.79 g/mol, XLogP of 6.85, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-phenylacetate is sourced from PubChem (CID 44573340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).