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

C22H28N4O3 — CID 25010428

IUPAC(2S)-3-[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]propane-1,2-diol
SMILESOC[C@H](O)COc1cccc(CN2CCC[C@@H](Nc3ccc4[nH]ncc4c3)C2)c1
InChIInChI=1S/C22H28N4O3/c27-14-20(28)15-29-21-5-1-3-16(9-21)12-26-8-2-4-19(13-26)24-18-6-7-22-17(10-18)11-23-25-22/h1,3,5-7,9-11,19-20,24,27-28H,2,4,8,12-15H2,(H,23,25)/t19-,20+/m1/s1
InChIKeyOXZZTYUKEITHSD-UXHICEINSA-N
MW396.49 g/mol
LogP2.37
Rot. Bonds8

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

(2S)-3-[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]propane-1,2-diol (PubChem CID 25010428) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is (2S)-3-[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]propane-1,2-diol
PubChem CID25010428
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name(2S)-3-[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]propane-1,2-diol
SMILESOC[C@H](O)COc1cccc(CN2CCC[C@@H](Nc3ccc4[nH]ncc4c3)C2)c1
InChIInChI=1S/C22H28N4O3/c27-14-20(28)15-29-21-5-1-3-16(9-21)12-26-8-2-4-19(13-26)24-18-6-7-22-17(10-18)11-23-25-22/h1,3,5-7,9-11,19-20,24,27-28H,2,4,8,12-15H2,(H,23,25)/t19-,20+/m1/s1
InChIKeyOXZZTYUKEITHSD-UXHICEINSA-N
XLogP2.37
TPSA93.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-(1-(3,5-dimethoxybenzyl)piperidin-3-yl)-1H-indazol-5-amine
CID 21098475
N-(1-(4-methoxybenzyl)piperidin-3-yl)-1H-indazol-5-amine
CID 21098519
5-(1-benzylpiperidin-4-yloxy)-1H-indazole
CID 44421888
5-(1-benzylpiperidin-3-yloxy)-1H-indazole
CID 44421889
1-{1-[3-(4-Hydroxy-piperidin-1-yl)-propyl]-1H-indazol-5-yl}-3-(4-phenoxy-phenyl)-urea
CID 44402567
2-[3-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]ethanol
CID 25009894
2-[5-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]-2-methylphenoxy]ethanol
CID 25009895
2-[3-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]acetic acid
CID 25010076
2-[3-[[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethanol
CID 25010079
3-[3-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]propan-1-ol
CID 25010080
2-[3-[[(3S)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]ethanol
CID 25010081
2-[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]ethanol
CID 25010253

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]propane-1,2-diol?
The IUPAC name of (2S)-3-[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]propane-1,2-diol (CID 25010428) is (2S)-3-[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]propane-1,2-diol?
The canonical SMILES for (2S)-3-[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]propane-1,2-diol is OC[C@H](O)COc1cccc(CN2CCC[C@@H](Nc3ccc4[nH]ncc4c3)C2)c1.
What is the InChIKey of (2S)-3-[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]propane-1,2-diol?
The InChIKey is OXZZTYUKEITHSD-UXHICEINSA-N. The full InChI is InChI=1S/C22H28N4O3/c27-14-20(28)15-29-21-5-1-3-16(9-21)12-26-8-2-4-19(13-26)24-18-6-7-22-17(10-18)11-23-25-22/h1,3,5-7,9-11,19-20,24,27-28H,2,4,8,12-15H2,(H,23,25)/t19-,20+/m1/s1.
What are the key properties of (2S)-3-[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]propane-1,2-diol?
(2S)-3-[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]propane-1,2-diol has a molecular weight of 396.49 g/mol, XLogP of 2.37, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]propane-1,2-diol is sourced from PubChem (CID 25010428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).