N-[(1S,2R,3S,6S,8S)-2-hydroxy-1,6-dimethyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]-N-methyl-1,3-oxazole-5-carboxamide

C22H28N2O4 — CID 155901535

IUPACN-[(1S,2R,3S,6S,8S)-2-hydroxy-1,6-dimethyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]-N-methyl-1,3-oxazole-5-carboxamide
SMILESCN(C(=O)c1cnco1)[C@H]1CC[C@@]2(C)C[C@H](c3ccccc3)C[C@](C)(O2)[C@@H]1O
InChIInChI=1S/C22H28N2O4/c1-21-10-9-17(24(3)20(26)18-13-23-14-27-18)19(25)22(2,28-21)12-16(11-21)15-7-5-4-6-8-15/h4-8,13-14,16-17,19,25H,9-12H2,1-3H3/t16-,17-,19+,21-,22-/m0/s1
InChIKeyQHALYWLGPHSEHJ-KYUOHKCGSA-N
MW384.48 g/mol
LogP3.38
Rot. Bonds3

About N-[(1S,2R,3S,6S,8S)-2-hydroxy-1,6-dimethyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]-N-methyl-1,3-oxazole-5-carboxamide

N-[(1S,2R,3S,6S,8S)-2-hydroxy-1,6-dimethyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]-N-methyl-1,3-oxazole-5-carboxamide (PubChem CID 155901535) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is N-[(1S,2R,3S,6S,8S)-2-hydroxy-1,6-dimethyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]-N-methyl-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R,3S,6S,8S)-2-hydroxy-1,6-dimethyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]-N-methyl-1,3-oxazole-5-carboxamide
PubChem CID155901535
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC NameN-[(1S,2R,3S,6S,8S)-2-hydroxy-1,6-dimethyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]-N-methyl-1,3-oxazole-5-carboxamide
SMILESCN(C(=O)c1cnco1)[C@H]1CC[C@@]2(C)C[C@H](c3ccccc3)C[C@](C)(O2)[C@@H]1O
InChIInChI=1S/C22H28N2O4/c1-21-10-9-17(24(3)20(26)18-13-23-14-27-18)19(25)22(2,28-21)12-16(11-21)15-7-5-4-6-8-15/h4-8,13-14,16-17,19,25H,9-12H2,1-3H3/t16-,17-,19+,21-,22-/m0/s1
InChIKeyQHALYWLGPHSEHJ-KYUOHKCGSA-N
XLogP3.38
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1S,2R,3S,6S,8S)-2-hydroxy-1,6-dimethyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]-N-methyl-1,3-oxazole-5-carboxamide with MolForge

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Related Compounds

2-ethoxy-N-[(1S,2S,3R,6S,8S)-2-hydroxy-1,6-dimethyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]-N-methylacetamide
CID 110153267
(1S,2R,3S,6S,8S)-3-[1H-imidazol-5-ylmethyl(methyl)amino]-1,6-dimethyl-8-phenyl-10-oxabicyclo[4.3.1]decan-2-ol
CID 110153265
(2S,3R,8S)-1,6-dimethyl-3-(methylamino)-8-phenyl-10-oxabicyclo[4.3.1]decan-2-ol
CID 110157710
N-[[(1S,2S,3S,6S,8S)-2-hydroxy-1,6-dimethyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]methyl]-2-methylpropanamide
CID 110153374
N-[(1S,2R,3S,6S,8S)-2-hydroxy-6-(2-hydroxyethyl)-1-methyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]-N-methyl-2-morpholin-4-ylacetamide
CID 110153476
N-[(1S,2R,3S,6S,8S)-2-hydroxy-6-(2-hydroxyethyl)-1-methyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]-N-methyl-3-(2-oxopyrrolidin-1-yl)propanamide
CID 110153508
3-fluoro-N-[(1S,2S,3R,6S,8S)-2-hydroxy-6-(hydroxymethyl)-1-methyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]benzamide
CID 110153398
N-[(1S,2S,3R,6S,8S)-2-hydroxy-6-(2-hydroxyethyl)-1-methyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]cyclohexanecarboxamide
CID 110153384
N-[(1S,2S,3R,6S,8S)-2-hydroxy-6-(hydroxymethyl)-1-methyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]-4-methoxybenzenesulfonamide
CID 110153411
[(1S,2S,5S)-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-2-yl]-phenylmethanone
CID 639381
1-[2-(morpholine-4-carbonyl)cyclopropyl]-3-phenylcyclobutane-1-carboxylic acid
CID 163448109
N-methyl-N-(2-methylcyclohexyl)furan-2-carboxamide
CID 42951861

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3S,6S,8S)-2-hydroxy-1,6-dimethyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]-N-methyl-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[(1S,2R,3S,6S,8S)-2-hydroxy-1,6-dimethyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]-N-methyl-1,3-oxazole-5-carboxamide (CID 155901535) is N-[(1S,2R,3S,6S,8S)-2-hydroxy-1,6-dimethyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]-N-methyl-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[(1S,2R,3S,6S,8S)-2-hydroxy-1,6-dimethyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]-N-methyl-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[(1S,2R,3S,6S,8S)-2-hydroxy-1,6-dimethyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]-N-methyl-1,3-oxazole-5-carboxamide is CN(C(=O)c1cnco1)[C@H]1CC[C@@]2(C)C[C@H](c3ccccc3)C[C@](C)(O2)[C@@H]1O.
What is the InChIKey of N-[(1S,2R,3S,6S,8S)-2-hydroxy-1,6-dimethyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]-N-methyl-1,3-oxazole-5-carboxamide?
The InChIKey is QHALYWLGPHSEHJ-KYUOHKCGSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-21-10-9-17(24(3)20(26)18-13-23-14-27-18)19(25)22(2,28-21)12-16(11-21)15-7-5-4-6-8-15/h4-8,13-14,16-17,19,25H,9-12H2,1-3H3/t16-,17-,19+,21-,22-/m0/s1.
What are the key properties of N-[(1S,2R,3S,6S,8S)-2-hydroxy-1,6-dimethyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]-N-methyl-1,3-oxazole-5-carboxamide?
N-[(1S,2R,3S,6S,8S)-2-hydroxy-1,6-dimethyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]-N-methyl-1,3-oxazole-5-carboxamide has a molecular weight of 384.48 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3S,6S,8S)-2-hydroxy-1,6-dimethyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]-N-methyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 155901535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).