(2R)-1-[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]propan-2-ol

C22H28N4O2 — CID 25010430

IUPAC(2R)-1-[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]propan-2-ol
SMILESC[C@@H](O)COc1cccc(CN2CCC[C@@H](Nc3ccc4[nH]ncc4c3)C2)c1
InChIInChI=1S/C22H28N4O2/c1-16(27)15-28-21-6-2-4-17(10-21)13-26-9-3-5-20(14-26)24-19-7-8-22-18(11-19)12-23-25-22/h2,4,6-8,10-12,16,20,24,27H,3,5,9,13-15H2,1H3,(H,23,25)/t16-,20-/m1/s1
InChIKeyIHCQSKFOQWOBBA-OXQOHEQNSA-N
MW380.49 g/mol
LogP3.40
Rot. Bonds7

About (2R)-1-[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]propan-2-ol

(2R)-1-[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]propan-2-ol (PubChem CID 25010430) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is (2R)-1-[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]propan-2-ol
PubChem CID25010430
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name(2R)-1-[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]propan-2-ol
SMILESC[C@@H](O)COc1cccc(CN2CCC[C@@H](Nc3ccc4[nH]ncc4c3)C2)c1
InChIInChI=1S/C22H28N4O2/c1-16(27)15-28-21-6-2-4-17(10-21)13-26-9-3-5-20(14-26)24-19-7-8-22-18(11-19)12-23-25-22/h2,4,6-8,10-12,16,20,24,27H,3,5,9,13-15H2,1H3,(H,23,25)/t16-,20-/m1/s1
InChIKeyIHCQSKFOQWOBBA-OXQOHEQNSA-N
XLogP3.40
TPSA73.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]propan-2-ol?
The IUPAC name of (2R)-1-[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]propan-2-ol (CID 25010430) is (2R)-1-[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]propan-2-ol.
What is the SMILES notation for (2R)-1-[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]propan-2-ol?
The canonical SMILES for (2R)-1-[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]propan-2-ol is C[C@@H](O)COc1cccc(CN2CCC[C@@H](Nc3ccc4[nH]ncc4c3)C2)c1.
What is the InChIKey of (2R)-1-[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]propan-2-ol?
The InChIKey is IHCQSKFOQWOBBA-OXQOHEQNSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-16(27)15-28-21-6-2-4-17(10-21)13-26-9-3-5-20(14-26)24-19-7-8-22-18(11-19)12-23-25-22/h2,4,6-8,10-12,16,20,24,27H,3,5,9,13-15H2,1H3,(H,23,25)/t16-,20-/m1/s1.
What are the key properties of (2R)-1-[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]propan-2-ol?
(2R)-1-[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]propan-2-ol has a molecular weight of 380.49 g/mol, XLogP of 3.40, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 25010430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).