5-methyl-4-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]-1,2-oxazol-3-one

C33H39N5O3 — CID 58728147

IUPAC5-methyl-4-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]-1,2-oxazol-3-one
SMILESCc1o[nH]c(=O)c1C(=O)N1CCC(CCN2[C@@H]3CC[C@H]2CC(n2c(C)nc4ccccc42)C3)(c2ccccc2)CC1
InChIInChI=1S/C33H39N5O3/c1-22-30(31(39)35-41-22)32(40)36-17-14-33(15-18-36,24-8-4-3-5-9-24)16-19-37-25-12-13-26(37)21-27(20-25)38-23(2)34-28-10-6-7-11-29(28)38/h3-11,25-27H,12-21H2,1-2H3,(H,35,39)/t25-,26+,27?
InChIKeyWDWGUPJYGFPUBQ-ZVBBVAIHSA-N
MW553.71 g/mol
LogP5.37
Rot. Bonds6

About 5-methyl-4-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]-1,2-oxazol-3-one

5-methyl-4-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]-1,2-oxazol-3-one (PubChem CID 58728147) has the molecular formula C33H39N5O3 and a molecular weight of 553.71 g/mol. Its IUPAC name is 5-methyl-4-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]-1,2-oxazol-3-one.

Molecular Properties

Compound Name5-methyl-4-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]-1,2-oxazol-3-one
PubChem CID58728147
Molecular FormulaC33H39N5O3
Molecular Weight553.71 g/mol
Exact Mass553.31
IUPAC Name5-methyl-4-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]-1,2-oxazol-3-one
SMILESCc1o[nH]c(=O)c1C(=O)N1CCC(CCN2[C@@H]3CC[C@H]2CC(n2c(C)nc4ccccc42)C3)(c2ccccc2)CC1
InChIInChI=1S/C33H39N5O3/c1-22-30(31(39)35-41-22)32(40)36-17-14-33(15-18-36,24-8-4-3-5-9-24)16-19-37-25-12-13-26(37)21-27(20-25)38-23(2)34-28-10-6-7-11-29(28)38/h3-11,25-27H,12-21H2,1-2H3,(H,35,39)/t25-,26+,27?
InChIKeyWDWGUPJYGFPUBQ-ZVBBVAIHSA-N
XLogP5.37
TPSA87.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.71
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]-1,2-oxazol-3-one?
The IUPAC name of 5-methyl-4-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]-1,2-oxazol-3-one (CID 58728147) is 5-methyl-4-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]-1,2-oxazol-3-one.
What is the SMILES notation for 5-methyl-4-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]-1,2-oxazol-3-one?
The canonical SMILES for 5-methyl-4-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]-1,2-oxazol-3-one is Cc1o[nH]c(=O)c1C(=O)N1CCC(CCN2[C@@H]3CC[C@H]2CC(n2c(C)nc4ccccc42)C3)(c2ccccc2)CC1.
What is the InChIKey of 5-methyl-4-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]-1,2-oxazol-3-one?
The InChIKey is WDWGUPJYGFPUBQ-ZVBBVAIHSA-N. The full InChI is InChI=1S/C33H39N5O3/c1-22-30(31(39)35-41-22)32(40)36-17-14-33(15-18-36,24-8-4-3-5-9-24)16-19-37-25-12-13-26(37)21-27(20-25)38-23(2)34-28-10-6-7-11-29(28)38/h3-11,25-27H,12-21H2,1-2H3,(H,35,39)/t25-,26+,27?.
What are the key properties of 5-methyl-4-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]-1,2-oxazol-3-one?
5-methyl-4-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]-1,2-oxazol-3-one has a molecular weight of 553.71 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]-1,2-oxazol-3-one is sourced from PubChem (CID 58728147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).