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

C20H22ClNO3 — CID 155496984

IUPAC(1R,2S,3R,4S)-6-[(2-chloro-3-hydroxyphenyl)methyl]-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol
SMILESOC[C@@H]1[C@@H](c2ccccc2)[C@]12CN(Cc1cccc(O)c1Cl)C[C@H]2O
InChIInChI=1S/C20H22ClNO3/c21-19-14(7-4-8-16(19)24)9-22-10-17(25)20(12-22)15(11-23)18(20)13-5-2-1-3-6-13/h1-8,15,17-18,23-25H,9-12H2/t15-,17-,18-,20-/m1/s1
InChIKeyKONUMLAIZUVYBW-DLVXIWMQSA-N
MW359.85 g/mol
LogP2.61
Rot. Bonds4

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

(1R,2S,3R,4S)-6-[(2-chloro-3-hydroxyphenyl)methyl]-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol (PubChem CID 155496984) has the molecular formula C20H22ClNO3 and a molecular weight of 359.85 g/mol. Its IUPAC name is (1R,2S,3R,4S)-6-[(2-chloro-3-hydroxyphenyl)methyl]-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol.

Molecular Properties

Compound Name(1R,2S,3R,4S)-6-[(2-chloro-3-hydroxyphenyl)methyl]-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol
PubChem CID155496984
Molecular FormulaC20H22ClNO3
Molecular Weight359.85 g/mol
Exact Mass359.13
IUPAC Name(1R,2S,3R,4S)-6-[(2-chloro-3-hydroxyphenyl)methyl]-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol
SMILESOC[C@@H]1[C@@H](c2ccccc2)[C@]12CN(Cc1cccc(O)c1Cl)C[C@H]2O
InChIInChI=1S/C20H22ClNO3/c21-19-14(7-4-8-16(19)24)9-22-10-17(25)20(12-22)15(11-23)18(20)13-5-2-1-3-6-13/h1-8,15,17-18,23-25H,9-12H2/t15-,17-,18-,20-/m1/s1
InChIKeyKONUMLAIZUVYBW-DLVXIWMQSA-N
XLogP2.61
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.85
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-6-[(2-chloro-3-hydroxyphenyl)methyl]-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol?
The IUPAC name of (1R,2S,3R,4S)-6-[(2-chloro-3-hydroxyphenyl)methyl]-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol (CID 155496984) is (1R,2S,3R,4S)-6-[(2-chloro-3-hydroxyphenyl)methyl]-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol.
What is the SMILES notation for (1R,2S,3R,4S)-6-[(2-chloro-3-hydroxyphenyl)methyl]-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol?
The canonical SMILES for (1R,2S,3R,4S)-6-[(2-chloro-3-hydroxyphenyl)methyl]-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol is OC[C@@H]1[C@@H](c2ccccc2)[C@]12CN(Cc1cccc(O)c1Cl)C[C@H]2O.
What is the InChIKey of (1R,2S,3R,4S)-6-[(2-chloro-3-hydroxyphenyl)methyl]-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol?
The InChIKey is KONUMLAIZUVYBW-DLVXIWMQSA-N. The full InChI is InChI=1S/C20H22ClNO3/c21-19-14(7-4-8-16(19)24)9-22-10-17(25)20(12-22)15(11-23)18(20)13-5-2-1-3-6-13/h1-8,15,17-18,23-25H,9-12H2/t15-,17-,18-,20-/m1/s1.
What are the key properties of (1R,2S,3R,4S)-6-[(2-chloro-3-hydroxyphenyl)methyl]-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol?
(1R,2S,3R,4S)-6-[(2-chloro-3-hydroxyphenyl)methyl]-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol has a molecular weight of 359.85 g/mol, XLogP of 2.61, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-6-[(2-chloro-3-hydroxyphenyl)methyl]-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol is sourced from PubChem (CID 155496984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).