(5S)-7-[1-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-4-methoxy-1-azaspiro[4.5]dec-3-en-8-one

C21H29NO4 — CID 134849536

IUPAC(5S)-7-[1-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-4-methoxy-1-azaspiro[4.5]dec-3-en-8-one
SMILESCOC1=CCN[C@]12CCC(=O)C(C(O)C(C)Cc1ccc(OC)cc1)C2
InChIInChI=1S/C21H29NO4/c1-14(12-15-4-6-16(25-2)7-5-15)20(24)17-13-21(10-8-18(17)23)19(26-3)9-11-22-21/h4-7,9,14,17,20,22,24H,8,10-13H2,1-3H3/t14?,17?,20?,21-/m0/s1
InChIKeyAFHZBKQSKMIYPU-SAOUPDINSA-N
MW359.47 g/mol
LogP2.48
Rot. Bonds6

About (5S)-7-[1-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-4-methoxy-1-azaspiro[4.5]dec-3-en-8-one

(5S)-7-[1-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-4-methoxy-1-azaspiro[4.5]dec-3-en-8-one (PubChem CID 134849536) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is (5S)-7-[1-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-4-methoxy-1-azaspiro[4.5]dec-3-en-8-one.

Molecular Properties

Compound Name(5S)-7-[1-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-4-methoxy-1-azaspiro[4.5]dec-3-en-8-one
PubChem CID134849536
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name(5S)-7-[1-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-4-methoxy-1-azaspiro[4.5]dec-3-en-8-one
SMILESCOC1=CCN[C@]12CCC(=O)C(C(O)C(C)Cc1ccc(OC)cc1)C2
InChIInChI=1S/C21H29NO4/c1-14(12-15-4-6-16(25-2)7-5-15)20(24)17-13-21(10-8-18(17)23)19(26-3)9-11-22-21/h4-7,9,14,17,20,22,24H,8,10-13H2,1-3H3/t14?,17?,20?,21-/m0/s1
InChIKeyAFHZBKQSKMIYPU-SAOUPDINSA-N
XLogP2.48
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 54758410
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CID 87581235
(3R,4R)-3-hydroxy-2-[(4-methoxyphenyl)methyl]-4-methyl-5-phenylpentanal
CID 87566123
1-[1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]imidazolidin-2-one
CID 141306848
1-(4-methoxyphenyl)propan-2-yl acetate
CID 12523796
(3R)-4-[(1R)-1-hydroxyethyl]-3-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 141420654
1-(4-methoxyphenyl)-3-piperidin-4-ylpropan-2-ol
CID 54148570
ethyl (2S)-4-(4-methoxyphenyl)-2-[(7R)-8-oxo-1,4-dioxaspiro[4.5]decan-7-yl]butanoate
CID 143474558
1-(4-methoxyphenyl)pentan-2-ol
CID 61375325
3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 10535804
methyl (2S)-2-(hydroxyamino)-3-(4-methoxyphenyl)propanoate
CID 10955237
8-[(2R)-3-(4-methoxyphenyl)-2-phenylpropanoyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 92627226

Frequently Asked Questions

What is the IUPAC name of (5S)-7-[1-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-4-methoxy-1-azaspiro[4.5]dec-3-en-8-one?
The IUPAC name of (5S)-7-[1-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-4-methoxy-1-azaspiro[4.5]dec-3-en-8-one (CID 134849536) is (5S)-7-[1-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-4-methoxy-1-azaspiro[4.5]dec-3-en-8-one.
What is the SMILES notation for (5S)-7-[1-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-4-methoxy-1-azaspiro[4.5]dec-3-en-8-one?
The canonical SMILES for (5S)-7-[1-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-4-methoxy-1-azaspiro[4.5]dec-3-en-8-one is COC1=CCN[C@]12CCC(=O)C(C(O)C(C)Cc1ccc(OC)cc1)C2.
What is the InChIKey of (5S)-7-[1-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-4-methoxy-1-azaspiro[4.5]dec-3-en-8-one?
The InChIKey is AFHZBKQSKMIYPU-SAOUPDINSA-N. The full InChI is InChI=1S/C21H29NO4/c1-14(12-15-4-6-16(25-2)7-5-15)20(24)17-13-21(10-8-18(17)23)19(26-3)9-11-22-21/h4-7,9,14,17,20,22,24H,8,10-13H2,1-3H3/t14?,17?,20?,21-/m0/s1.
What are the key properties of (5S)-7-[1-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-4-methoxy-1-azaspiro[4.5]dec-3-en-8-one?
(5S)-7-[1-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-4-methoxy-1-azaspiro[4.5]dec-3-en-8-one has a molecular weight of 359.47 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-[1-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-4-methoxy-1-azaspiro[4.5]dec-3-en-8-one is sourced from PubChem (CID 134849536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).