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

C21H22ClNO4 — CID 155506986

IUPAC(5-chloro-2-methoxyphenyl)-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methanone
SMILESCOc1ccc(Cl)cc1C(=O)N1C[C@H](O)[C@@]2(C1)[C@H](CO)[C@H]2c1ccccc1
InChIInChI=1S/C21H22ClNO4/c1-27-17-8-7-14(22)9-15(17)20(26)23-10-18(25)21(12-23)16(11-24)19(21)13-5-3-2-4-6-13/h2-9,16,18-19,24-25H,10-12H2,1H3/t16-,18+,19-,21-/m1/s1
InChIKeyZCJFPZHBSBXJSW-WQZMEWCLSA-N
MW387.86 g/mol
LogP2.56
Rot. Bonds4

About (5-chloro-2-methoxyphenyl)-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methanone

(5-chloro-2-methoxyphenyl)-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methanone (PubChem CID 155506986) has the molecular formula C21H22ClNO4 and a molecular weight of 387.86 g/mol. Its IUPAC name is (5-chloro-2-methoxyphenyl)-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-methoxyphenyl)-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methanone
PubChem CID155506986
Molecular FormulaC21H22ClNO4
Molecular Weight387.86 g/mol
Exact Mass387.12
IUPAC Name(5-chloro-2-methoxyphenyl)-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methanone
SMILESCOc1ccc(Cl)cc1C(=O)N1C[C@H](O)[C@@]2(C1)[C@H](CO)[C@H]2c1ccccc1
InChIInChI=1S/C21H22ClNO4/c1-27-17-8-7-14(22)9-15(17)20(26)23-10-18(25)21(12-23)16(11-24)19(21)13-5-3-2-4-6-13/h2-9,16,18-19,24-25H,10-12H2,1H3/t16-,18+,19-,21-/m1/s1
InChIKeyZCJFPZHBSBXJSW-WQZMEWCLSA-N
XLogP2.56
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.86
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (5-chloro-2-methoxyphenyl)-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methanone with MolForge

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Related Compounds

[(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]-(2-propoxyphenyl)methanone
CID 155504850
(5-fluoro-2-methylphenyl)-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methanone
CID 155506767
3-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptane-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 155508258
(3-aminoazetidin-1-yl)-(5-chloro-2-methoxyphenyl)methanone
CID 65244224
(5-chloro-2-methoxyphenyl)-[3-(2-methoxyphenoxy)azetidin-1-yl]methanone
CID 70713898
[(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
(5-chloro-2-methoxyphenyl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 2904490
[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 114781526
1-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]butan-1-one
CID 110799983
1-(5-chloro-2-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 55151545
(5-chloro-2-methoxyphenyl)-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methanone
CID 91783571

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methoxyphenyl)-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methanone?
The IUPAC name of (5-chloro-2-methoxyphenyl)-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methanone (CID 155506986) is (5-chloro-2-methoxyphenyl)-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methanone.
What is the SMILES notation for (5-chloro-2-methoxyphenyl)-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methanone?
The canonical SMILES for (5-chloro-2-methoxyphenyl)-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methanone is COc1ccc(Cl)cc1C(=O)N1C[C@H](O)[C@@]2(C1)[C@H](CO)[C@H]2c1ccccc1.
What is the InChIKey of (5-chloro-2-methoxyphenyl)-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methanone?
The InChIKey is ZCJFPZHBSBXJSW-WQZMEWCLSA-N. The full InChI is InChI=1S/C21H22ClNO4/c1-27-17-8-7-14(22)9-15(17)20(26)23-10-18(25)21(12-23)16(11-24)19(21)13-5-3-2-4-6-13/h2-9,16,18-19,24-25H,10-12H2,1H3/t16-,18+,19-,21-/m1/s1.
What are the key properties of (5-chloro-2-methoxyphenyl)-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methanone?
(5-chloro-2-methoxyphenyl)-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methanone has a molecular weight of 387.86 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methoxyphenyl)-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methanone is sourced from PubChem (CID 155506986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).