(1R,2S,3R,4S)-1-(hydroxymethyl)-6-(1H-indol-7-ylmethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol

C22H24N2O2 — CID 155506751

IUPAC(1R,2S,3R,4S)-1-(hydroxymethyl)-6-(1H-indol-7-ylmethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol
SMILESOC[C@@H]1[C@@H](c2ccccc2)[C@]12CN(Cc1cccc3cc[nH]c13)C[C@H]2O
InChIInChI=1S/C22H24N2O2/c25-13-18-20(15-5-2-1-3-6-15)22(18)14-24(12-19(22)26)11-17-8-4-7-16-9-10-23-21(16)17/h1-10,18-20,23,25-26H,11-14H2/t18-,19-,20-,22-/m1/s1
InChIKeyWPISEDLHJVTXDQ-NXLVEIQXSA-N
MW348.45 g/mol
LogP2.74
Rot. Bonds4

About (1R,2S,3R,4S)-1-(hydroxymethyl)-6-(1H-indol-7-ylmethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol

(1R,2S,3R,4S)-1-(hydroxymethyl)-6-(1H-indol-7-ylmethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol (PubChem CID 155506751) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is (1R,2S,3R,4S)-1-(hydroxymethyl)-6-(1H-indol-7-ylmethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol.

Molecular Properties

Compound Name(1R,2S,3R,4S)-1-(hydroxymethyl)-6-(1H-indol-7-ylmethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol
PubChem CID155506751
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Name(1R,2S,3R,4S)-1-(hydroxymethyl)-6-(1H-indol-7-ylmethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol
SMILESOC[C@@H]1[C@@H](c2ccccc2)[C@]12CN(Cc1cccc3cc[nH]c13)C[C@H]2O
InChIInChI=1S/C22H24N2O2/c25-13-18-20(15-5-2-1-3-6-15)22(18)14-24(12-19(22)26)11-17-8-4-7-16-9-10-23-21(16)17/h1-10,18-20,23,25-26H,11-14H2/t18-,19-,20-,22-/m1/s1
InChIKeyWPISEDLHJVTXDQ-NXLVEIQXSA-N
XLogP2.74
TPSA59.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2S,3R,4S)-6-[(2-chloro-3-hydroxyphenyl)methyl]-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol
CID 155496984
2-[[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methyl]benzoic acid
CID 155507554
3-[[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methyl]-1-methylpyridin-2-one
CID 155502223
(1R,2S,3R,4R)-1-(hydroxymethyl)-6-[(2-methoxy-3-pyridinyl)methyl]-2-phenyl-6-azaspiro[2.4]heptan-4-ol
CID 155915757
(1R,2S,3R,4S)-6-[(4-fluoro-2-methoxyphenyl)methyl]-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol
CID 155495846
(1R,2S,3R,4R)-1-(hydroxymethyl)-6-[(5-methylpyrazin-2-yl)methyl]-2-phenyl-6-azaspiro[2.4]heptan-4-ol
CID 155497826
(1R,2S,3R,4R)-1-(hydroxymethyl)-6-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2-phenyl-6-azaspiro[2.4]heptan-4-ol
CID 155509117
methyl 3-[[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methyl]benzoate
CID 155492222
acetic acid;(1R,2S,3R,4S)-1-(hydroxymethyl)-6-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-phenyl-6-azaspiro[2.4]heptan-4-ol
CID 171321654
(1R,2S,3R,4R)-1-(hydroxymethyl)-2-phenyl-6-(5-phenyl-1,2,4-oxadiazol-3-yl)-6-azaspiro[2.4]heptan-4-ol
CID 155498622
[(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)-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol
CID 139599106

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-1-(hydroxymethyl)-6-(1H-indol-7-ylmethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol?
The IUPAC name of (1R,2S,3R,4S)-1-(hydroxymethyl)-6-(1H-indol-7-ylmethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol (CID 155506751) is (1R,2S,3R,4S)-1-(hydroxymethyl)-6-(1H-indol-7-ylmethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol.
What is the SMILES notation for (1R,2S,3R,4S)-1-(hydroxymethyl)-6-(1H-indol-7-ylmethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol?
The canonical SMILES for (1R,2S,3R,4S)-1-(hydroxymethyl)-6-(1H-indol-7-ylmethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol is OC[C@@H]1[C@@H](c2ccccc2)[C@]12CN(Cc1cccc3cc[nH]c13)C[C@H]2O.
What is the InChIKey of (1R,2S,3R,4S)-1-(hydroxymethyl)-6-(1H-indol-7-ylmethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol?
The InChIKey is WPISEDLHJVTXDQ-NXLVEIQXSA-N. The full InChI is InChI=1S/C22H24N2O2/c25-13-18-20(15-5-2-1-3-6-15)22(18)14-24(12-19(22)26)11-17-8-4-7-16-9-10-23-21(16)17/h1-10,18-20,23,25-26H,11-14H2/t18-,19-,20-,22-/m1/s1.
What are the key properties of (1R,2S,3R,4S)-1-(hydroxymethyl)-6-(1H-indol-7-ylmethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol?
(1R,2S,3R,4S)-1-(hydroxymethyl)-6-(1H-indol-7-ylmethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol has a molecular weight of 348.45 g/mol, XLogP of 2.74, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-1-(hydroxymethyl)-6-(1H-indol-7-ylmethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol is sourced from PubChem (CID 155506751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).