(2R)-2-hydroxy-1-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-(3-methylphenyl)ethanone

C37H44N4O2 — CID 58728791

IUPAC(2R)-2-hydroxy-1-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-(3-methylphenyl)ethanone
SMILESCc1cccc([C@@H](O)C(=O)N2CCC(CCN3C4CCC3CC(n3c(C)nc5ccccc53)C4)(c3ccccc3)CC2)c1
InChIInChI=1S/C37H44N4O2/c1-26-9-8-10-28(23-26)35(42)36(43)39-20-17-37(18-21-39,29-11-4-3-5-12-29)19-22-40-30-15-16-31(40)25-32(24-30)41-27(2)38-33-13-6-7-14-34(33)41/h3-14,23,30-32,35,42H,15-22,24-25H2,1-2H3/t30?,31?,32?,35-/m1/s1
InChIKeyUTTVEKMFGXCCBH-BJCONGFHSA-N
MW576.79 g/mol
LogP6.51
Rot. Bonds7

About (2R)-2-hydroxy-1-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-(3-methylphenyl)ethanone

(2R)-2-hydroxy-1-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-(3-methylphenyl)ethanone (PubChem CID 58728791) has the molecular formula C37H44N4O2 and a molecular weight of 576.79 g/mol. Its IUPAC name is (2R)-2-hydroxy-1-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-(3-methylphenyl)ethanone.

Molecular Properties

Compound Name(2R)-2-hydroxy-1-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-(3-methylphenyl)ethanone
PubChem CID58728791
Molecular FormulaC37H44N4O2
Molecular Weight576.79 g/mol
Exact Mass576.35
IUPAC Name(2R)-2-hydroxy-1-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-(3-methylphenyl)ethanone
SMILESCc1cccc([C@@H](O)C(=O)N2CCC(CCN3C4CCC3CC(n3c(C)nc5ccccc53)C4)(c3ccccc3)CC2)c1
InChIInChI=1S/C37H44N4O2/c1-26-9-8-10-28(23-26)35(42)36(43)39-20-17-37(18-21-39,29-11-4-3-5-12-29)19-22-40-30-15-16-31(40)25-32(24-30)41-27(2)38-33-13-6-7-14-34(33)41/h3-14,23,30-32,35,42H,15-22,24-25H2,1-2H3/t30?,31?,32?,35-/m1/s1
InChIKeyUTTVEKMFGXCCBH-BJCONGFHSA-N
XLogP6.51
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.79
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-hydroxy-1-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-(3-methylphenyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-hydroxy-1-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-(3-methylphenyl)ethanone?
The IUPAC name of (2R)-2-hydroxy-1-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-(3-methylphenyl)ethanone (CID 58728791) is (2R)-2-hydroxy-1-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-(3-methylphenyl)ethanone.
What is the SMILES notation for (2R)-2-hydroxy-1-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-(3-methylphenyl)ethanone?
The canonical SMILES for (2R)-2-hydroxy-1-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-(3-methylphenyl)ethanone is Cc1cccc([C@@H](O)C(=O)N2CCC(CCN3C4CCC3CC(n3c(C)nc5ccccc53)C4)(c3ccccc3)CC2)c1.
What is the InChIKey of (2R)-2-hydroxy-1-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-(3-methylphenyl)ethanone?
The InChIKey is UTTVEKMFGXCCBH-BJCONGFHSA-N. The full InChI is InChI=1S/C37H44N4O2/c1-26-9-8-10-28(23-26)35(42)36(43)39-20-17-37(18-21-39,29-11-4-3-5-12-29)19-22-40-30-15-16-31(40)25-32(24-30)41-27(2)38-33-13-6-7-14-34(33)41/h3-14,23,30-32,35,42H,15-22,24-25H2,1-2H3/t30?,31?,32?,35-/m1/s1.
What are the key properties of (2R)-2-hydroxy-1-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-(3-methylphenyl)ethanone?
(2R)-2-hydroxy-1-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-(3-methylphenyl)ethanone has a molecular weight of 576.79 g/mol, XLogP of 6.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-hydroxy-1-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-(3-methylphenyl)ethanone is sourced from PubChem (CID 58728791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).