(1R,2S,3R,4R)-6-[(3-chloro-4-ethoxyphenyl)methyl]-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol

C22H26ClNO3 — CID 155910760

IUPAC(1R,2S,3R,4R)-6-[(3-chloro-4-ethoxyphenyl)methyl]-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol
SMILESCCOc1ccc(CN2C[C@H](O)[C@@]3(C2)[C@H](CO)[C@H]3c2ccccc2)cc1Cl
InChIInChI=1S/C22H26ClNO3/c1-2-27-19-9-8-15(10-18(19)23)11-24-12-20(26)22(14-24)17(13-25)21(22)16-6-4-3-5-7-16/h3-10,17,20-21,25-26H,2,11-14H2,1H3/t17-,20+,21-,22-/m1/s1
InChIKeyLYVHGQIEHQWHJL-XYEHWOGUSA-N
MW387.91 g/mol
LogP3.31
Rot. Bonds6

About (1R,2S,3R,4R)-6-[(3-chloro-4-ethoxyphenyl)methyl]-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol

(1R,2S,3R,4R)-6-[(3-chloro-4-ethoxyphenyl)methyl]-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol (PubChem CID 155910760) has the molecular formula C22H26ClNO3 and a molecular weight of 387.91 g/mol. Its IUPAC name is (1R,2S,3R,4R)-6-[(3-chloro-4-ethoxyphenyl)methyl]-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol.

Molecular Properties

Compound Name(1R,2S,3R,4R)-6-[(3-chloro-4-ethoxyphenyl)methyl]-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol
PubChem CID155910760
Molecular FormulaC22H26ClNO3
Molecular Weight387.91 g/mol
Exact Mass387.16
IUPAC Name(1R,2S,3R,4R)-6-[(3-chloro-4-ethoxyphenyl)methyl]-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol
SMILESCCOc1ccc(CN2C[C@H](O)[C@@]3(C2)[C@H](CO)[C@H]3c2ccccc2)cc1Cl
InChIInChI=1S/C22H26ClNO3/c1-2-27-19-9-8-15(10-18(19)23)11-24-12-20(26)22(14-24)17(13-25)21(22)16-6-4-3-5-7-16/h3-10,17,20-21,25-26H,2,11-14H2,1H3/t17-,20+,21-,22-/m1/s1
InChIKeyLYVHGQIEHQWHJL-XYEHWOGUSA-N
XLogP3.31
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R)-6-[(3-chloro-4-ethoxyphenyl)methyl]-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol?
The IUPAC name of (1R,2S,3R,4R)-6-[(3-chloro-4-ethoxyphenyl)methyl]-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol (CID 155910760) is (1R,2S,3R,4R)-6-[(3-chloro-4-ethoxyphenyl)methyl]-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol.
What is the SMILES notation for (1R,2S,3R,4R)-6-[(3-chloro-4-ethoxyphenyl)methyl]-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol?
The canonical SMILES for (1R,2S,3R,4R)-6-[(3-chloro-4-ethoxyphenyl)methyl]-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol is CCOc1ccc(CN2C[C@H](O)[C@@]3(C2)[C@H](CO)[C@H]3c2ccccc2)cc1Cl.
What is the InChIKey of (1R,2S,3R,4R)-6-[(3-chloro-4-ethoxyphenyl)methyl]-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol?
The InChIKey is LYVHGQIEHQWHJL-XYEHWOGUSA-N. The full InChI is InChI=1S/C22H26ClNO3/c1-2-27-19-9-8-15(10-18(19)23)11-24-12-20(26)22(14-24)17(13-25)21(22)16-6-4-3-5-7-16/h3-10,17,20-21,25-26H,2,11-14H2,1H3/t17-,20+,21-,22-/m1/s1.
What are the key properties of (1R,2S,3R,4R)-6-[(3-chloro-4-ethoxyphenyl)methyl]-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol?
(1R,2S,3R,4R)-6-[(3-chloro-4-ethoxyphenyl)methyl]-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol has a molecular weight of 387.91 g/mol, XLogP of 3.31, 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)-6-[(3-chloro-4-ethoxyphenyl)methyl]-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol is sourced from PubChem (CID 155910760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).