[(3R)-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-[4-(3-methoxyphenyl)phenyl]methanone

C30H39NO5 — CID 110142919

IUPAC[(3R)-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-[4-(3-methoxyphenyl)phenyl]methanone
SMILESCOc1cccc(-c2ccc(C(=O)N3CCC4(CC3)CO[C@@H]([C@@]3(C)CC[C@@H](C(C)(C)O)O3)C4)cc2)c1
InChIInChI=1S/C30H39NO5/c1-28(2,33)25-12-13-29(3,36-25)26-19-30(20-35-26)14-16-31(17-15-30)27(32)22-10-8-21(9-11-22)23-6-5-7-24(18-23)34-4/h5-11,18,25-26,33H,12-17,19-20H2,1-4H3/t25-,26+,29+/m0/s1
InChIKeyKPJSFLIPIHDLJE-IWVFXYMLSA-N
MW493.64 g/mol
LogP5.08
Rot. Bonds5

About [(3R)-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-[4-(3-methoxyphenyl)phenyl]methanone

[(3R)-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-[4-(3-methoxyphenyl)phenyl]methanone (PubChem CID 110142919) has the molecular formula C30H39NO5 and a molecular weight of 493.64 g/mol. Its IUPAC name is [(3R)-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-[4-(3-methoxyphenyl)phenyl]methanone.

Molecular Properties

Compound Name[(3R)-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-[4-(3-methoxyphenyl)phenyl]methanone
PubChem CID110142919
Molecular FormulaC30H39NO5
Molecular Weight493.64 g/mol
Exact Mass493.28
IUPAC Name[(3R)-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-[4-(3-methoxyphenyl)phenyl]methanone
SMILESCOc1cccc(-c2ccc(C(=O)N3CCC4(CC3)CO[C@@H]([C@@]3(C)CC[C@@H](C(C)(C)O)O3)C4)cc2)c1
InChIInChI=1S/C30H39NO5/c1-28(2,33)25-12-13-29(3,36-25)26-19-30(20-35-26)14-16-31(17-15-30)27(32)22-10-8-21(9-11-22)23-6-5-7-24(18-23)34-4/h5-11,18,25-26,33H,12-17,19-20H2,1-4H3/t25-,26+,29+/m0/s1
InChIKeyKPJSFLIPIHDLJE-IWVFXYMLSA-N
XLogP5.08
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.64
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3R)-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-[4-(3-methoxyphenyl)phenyl]methanone with MolForge

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Related Compounds

(3-chlorophenyl)-[(3R)-3-[(2R,5S)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 110142940
N-[1-[4-(3-methoxyphenyl)benzoyl]piperidin-4-yl]benzamide
CID 134801898
1'-[4-(3-methoxyphenyl)benzoyl]spiro[2-benzofuran-3,4'-piperidine]-1-one
CID 72719184
[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-[4-(3-methoxyphenyl)phenyl]methanone
CID 97427242
4-[1-[4-(3-methoxyphenyl)benzoyl]piperidin-4-yl]oxy-6-methylpyran-2-one
CID 90629010
[4-(3-methoxyphenyl)phenyl]-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]methanone
CID 90616349
methyl 2-[[1-[4-(3-methoxyphenyl)benzoyl]piperidine-4-carbonyl]amino]acetate
CID 134801658
1-[4-(3-methoxyphenyl)benzoyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 134803034
methyl 4-[3-(3-methoxyphenyl)benzoyl]piperazine-1-carboxylate
CID 134801650
[4-(3-methoxyphenyl)phenyl]-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]methanone
CID 72718885
[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-[3-(3-methoxyphenyl)phenyl]methanone
CID 70731735
[4-(3-cyclopropyloxyphenyl)phenyl]-[4-(3-hydroxyoxetane-3-carbonyl)piperazin-1-yl]methanone
CID 118633886

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-[4-(3-methoxyphenyl)phenyl]methanone?
The IUPAC name of [(3R)-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-[4-(3-methoxyphenyl)phenyl]methanone (CID 110142919) is [(3R)-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-[4-(3-methoxyphenyl)phenyl]methanone.
What is the SMILES notation for [(3R)-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-[4-(3-methoxyphenyl)phenyl]methanone?
The canonical SMILES for [(3R)-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-[4-(3-methoxyphenyl)phenyl]methanone is COc1cccc(-c2ccc(C(=O)N3CCC4(CC3)CO[C@@H]([C@@]3(C)CC[C@@H](C(C)(C)O)O3)C4)cc2)c1.
What is the InChIKey of [(3R)-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-[4-(3-methoxyphenyl)phenyl]methanone?
The InChIKey is KPJSFLIPIHDLJE-IWVFXYMLSA-N. The full InChI is InChI=1S/C30H39NO5/c1-28(2,33)25-12-13-29(3,36-25)26-19-30(20-35-26)14-16-31(17-15-30)27(32)22-10-8-21(9-11-22)23-6-5-7-24(18-23)34-4/h5-11,18,25-26,33H,12-17,19-20H2,1-4H3/t25-,26+,29+/m0/s1.
What are the key properties of [(3R)-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-[4-(3-methoxyphenyl)phenyl]methanone?
[(3R)-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-[4-(3-methoxyphenyl)phenyl]methanone has a molecular weight of 493.64 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-[4-(3-methoxyphenyl)phenyl]methanone is sourced from PubChem (CID 110142919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).