(2R)-3-[3-[[(3S)-3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]phenoxy]propane-1,2-diol

C23H29N3O3 — CID 59159044

IUPAC(2R)-3-[3-[[(3S)-3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]phenoxy]propane-1,2-diol
SMILESOC[C@@H](O)COc1cccc(CN2CCC[C@@H](Cc3ccc4[nH]ncc4c3)C2)c1
InChIInChI=1S/C23H29N3O3/c27-15-21(28)16-29-22-5-1-3-19(11-22)14-26-8-2-4-18(13-26)9-17-6-7-23-20(10-17)12-24-25-23/h1,3,5-7,10-12,18,21,27-28H,2,4,8-9,13-16H2,(H,24,25)/t18-,21+/m0/s1
InChIKeyWXSOYZKWKZNVQL-GHTZIAJQSA-N
MW395.50 g/mol
LogP2.75
Rot. Bonds8

About (2R)-3-[3-[[(3S)-3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]phenoxy]propane-1,2-diol

(2R)-3-[3-[[(3S)-3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]phenoxy]propane-1,2-diol (PubChem CID 59159044) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is (2R)-3-[3-[[(3S)-3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]phenoxy]propane-1,2-diol.

Molecular Properties

Compound Name(2R)-3-[3-[[(3S)-3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]phenoxy]propane-1,2-diol
PubChem CID59159044
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name(2R)-3-[3-[[(3S)-3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]phenoxy]propane-1,2-diol
SMILESOC[C@@H](O)COc1cccc(CN2CCC[C@@H](Cc3ccc4[nH]ncc4c3)C2)c1
InChIInChI=1S/C23H29N3O3/c27-15-21(28)16-29-22-5-1-3-19(11-22)14-26-8-2-4-18(13-26)9-17-6-7-23-20(10-17)12-24-25-23/h1,3,5-7,10-12,18,21,27-28H,2,4,8-9,13-16H2,(H,24,25)/t18-,21+/m0/s1
InChIKeyWXSOYZKWKZNVQL-GHTZIAJQSA-N
XLogP2.75
TPSA81.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-3-[3-[[(3S)-3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]phenoxy]propane-1,2-diol with MolForge

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Related Compounds

2-[3-[[(3S)-3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]phenoxy]acetamide
CID 59159110
N-[2-[3-[[3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]phenoxy]ethyl]acetamide
CID 59159156
3-[[3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid
CID 158919158
[4-[[(3R)-3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]phenyl]methanamine
CID 59159018
5-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]methyl]-1H-indazole
CID 59159006
5-[[(3R)-1-[(4-chlorophenyl)methyl]piperidin-3-yl]methyl]-1H-indazole
CID 59159015
5-[[(3R)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]methyl]-1H-indazole
CID 59159138
2-[5-[[(3R)-3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]-2-methylphenoxy]ethanol
CID 59159114
N-[[3-[[(3S)-3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]phenyl]methyl]acetamide
CID 59159183
5-[[(3S)-1-[(4-propan-2-ylphenyl)methyl]piperidin-3-yl]methyl]-1H-indazole
CID 59159126
5-[[1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]methyl]-1H-indazole
CID 59159035
(2S)-3-[3-(piperidin-1-ylmethyl)phenoxy]propane-1,2-diol
CID 70943120

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[3-[[(3S)-3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]phenoxy]propane-1,2-diol?
The IUPAC name of (2R)-3-[3-[[(3S)-3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]phenoxy]propane-1,2-diol (CID 59159044) is (2R)-3-[3-[[(3S)-3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]phenoxy]propane-1,2-diol.
What is the SMILES notation for (2R)-3-[3-[[(3S)-3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]phenoxy]propane-1,2-diol?
The canonical SMILES for (2R)-3-[3-[[(3S)-3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]phenoxy]propane-1,2-diol is OC[C@@H](O)COc1cccc(CN2CCC[C@@H](Cc3ccc4[nH]ncc4c3)C2)c1.
What is the InChIKey of (2R)-3-[3-[[(3S)-3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]phenoxy]propane-1,2-diol?
The InChIKey is WXSOYZKWKZNVQL-GHTZIAJQSA-N. The full InChI is InChI=1S/C23H29N3O3/c27-15-21(28)16-29-22-5-1-3-19(11-22)14-26-8-2-4-18(13-26)9-17-6-7-23-20(10-17)12-24-25-23/h1,3,5-7,10-12,18,21,27-28H,2,4,8-9,13-16H2,(H,24,25)/t18-,21+/m0/s1.
What are the key properties of (2R)-3-[3-[[(3S)-3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]phenoxy]propane-1,2-diol?
(2R)-3-[3-[[(3S)-3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]phenoxy]propane-1,2-diol has a molecular weight of 395.50 g/mol, XLogP of 2.75, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[3-[[(3S)-3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]phenoxy]propane-1,2-diol is sourced from PubChem (CID 59159044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).