[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(2-propoxyphenyl)methanone

C23H27NO4 — CID 155504850

IUPAC[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(2-propoxyphenyl)methanone
SMILESCCCOc1ccccc1C(=O)N1C[C@H](O)[C@@]2(C1)[C@H](CO)[C@H]2c1ccccc1
InChIInChI=1S/C23H27NO4/c1-2-12-28-19-11-7-6-10-17(19)22(27)24-13-20(26)23(15-24)18(14-25)21(23)16-8-4-3-5-9-16/h3-11,18,20-21,25-26H,2,12-15H2,1H3/t18-,20+,21-,23-/m1/s1
InChIKeyZRDQFAOTEWQLOW-ZVXPMLRVSA-N
MW381.47 g/mol
LogP2.68
Rot. Bonds6

About [(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(2-propoxyphenyl)methanone

[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(2-propoxyphenyl)methanone (PubChem CID 155504850) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is [(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(2-propoxyphenyl)methanone.

Molecular Properties

Compound Name[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(2-propoxyphenyl)methanone
PubChem CID155504850
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(2-propoxyphenyl)methanone
SMILESCCCOc1ccccc1C(=O)N1C[C@H](O)[C@@]2(C1)[C@H](CO)[C@H]2c1ccccc1
InChIInChI=1S/C23H27NO4/c1-2-12-28-19-11-7-6-10-17(19)22(27)24-13-20(26)23(15-24)18(14-25)21(23)16-8-4-3-5-9-16/h3-11,18,20-21,25-26H,2,12-15H2,1H3/t18-,20+,21-,23-/m1/s1
InChIKeyZRDQFAOTEWQLOW-ZVXPMLRVSA-N
XLogP2.68
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(5-chloro-2-methoxyphenyl)-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methanone
CID 155506986
(5-fluoro-2-methylphenyl)-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methanone
CID 155506767
[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-pyridin-4-ylmethanone
CID 155503199
[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(4-methoxy-3-methylphenyl)methanone
CID 155501756
[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone
CID 155508417
(3aR,7aR)-2-(2-propoxybenzoyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811353
[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-propoxyphenyl)methanone
CID 172657248
[4-(2-pentoxybenzoyl)piperazin-1-yl]-(2-pentoxyphenyl)methanone
CID 4947734
(2-ethoxyphenyl)-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methanone
CID 114778977
(5R)-7-methyl-2-(2-propoxybenzoyl)-2,7-diazaspiro[4.5]decan-6-one
CID 95201542
N-cyclopropyl-1-(2-propoxybenzoyl)azetidine-3-sulfonamide
CID 166348882
1-(2-butoxybenzoyl)piperidine-4-carboxylic acid
CID 54793753

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(2-propoxyphenyl)methanone?
The IUPAC name of [(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(2-propoxyphenyl)methanone (CID 155504850) is [(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(2-propoxyphenyl)methanone.
What is the SMILES notation for [(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(2-propoxyphenyl)methanone?
The canonical SMILES for [(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(2-propoxyphenyl)methanone is CCCOc1ccccc1C(=O)N1C[C@H](O)[C@@]2(C1)[C@H](CO)[C@H]2c1ccccc1.
What is the InChIKey of [(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(2-propoxyphenyl)methanone?
The InChIKey is ZRDQFAOTEWQLOW-ZVXPMLRVSA-N. The full InChI is InChI=1S/C23H27NO4/c1-2-12-28-19-11-7-6-10-17(19)22(27)24-13-20(26)23(15-24)18(14-25)21(23)16-8-4-3-5-9-16/h3-11,18,20-21,25-26H,2,12-15H2,1H3/t18-,20+,21-,23-/m1/s1.
What are the key properties of [(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(2-propoxyphenyl)methanone?
[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(2-propoxyphenyl)methanone has a molecular weight of 381.47 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(2-propoxyphenyl)methanone is sourced from PubChem (CID 155504850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).