(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)oxolan-3-ol

C20H32N4O4 — CID 28962070

IUPAC(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)oxolan-3-ol
SMILESOC[C@@H]1O[C@H](CNC2CCOCC2)[C@H](N2CCN(c3ccccn3)CC2)[C@@H]1O
InChIInChI=1S/C20H32N4O4/c25-14-17-20(26)19(16(28-17)13-22-15-4-11-27-12-5-15)24-9-7-23(8-10-24)18-3-1-2-6-21-18/h1-3,6,15-17,19-20,22,25-26H,4-5,7-14H2/t16-,17+,19+,20-/m1/s1
InChIKeyBTXUPOQTRXFPQN-LCLWPZTBSA-N
MW392.50 g/mol
LogP-0.54
Rot. Bonds6

About (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)oxolan-3-ol

(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)oxolan-3-ol (PubChem CID 28962070) has the molecular formula C20H32N4O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)oxolan-3-ol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)oxolan-3-ol
PubChem CID28962070
Molecular FormulaC20H32N4O4
Molecular Weight392.50 g/mol
Exact Mass392.24
IUPAC Name(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)oxolan-3-ol
SMILESOC[C@@H]1O[C@H](CNC2CCOCC2)[C@H](N2CCN(c3ccccn3)CC2)[C@@H]1O
InChIInChI=1S/C20H32N4O4/c25-14-17-20(26)19(16(28-17)13-22-15-4-11-27-12-5-15)24-9-7-23(8-10-24)18-3-1-2-6-21-18/h1-3,6,15-17,19-20,22,25-26H,4-5,7-14H2/t16-,17+,19+,20-/m1/s1
InChIKeyBTXUPOQTRXFPQN-LCLWPZTBSA-N
XLogP-0.54
TPSA90.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)oxolan-3-ol?
The IUPAC name of (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)oxolan-3-ol (CID 28962070) is (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)oxolan-3-ol.
What is the SMILES notation for (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)oxolan-3-ol?
The canonical SMILES for (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)oxolan-3-ol is OC[C@@H]1O[C@H](CNC2CCOCC2)[C@H](N2CCN(c3ccccn3)CC2)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)oxolan-3-ol?
The InChIKey is BTXUPOQTRXFPQN-LCLWPZTBSA-N. The full InChI is InChI=1S/C20H32N4O4/c25-14-17-20(26)19(16(28-17)13-22-15-4-11-27-12-5-15)24-9-7-23(8-10-24)18-3-1-2-6-21-18/h1-3,6,15-17,19-20,22,25-26H,4-5,7-14H2/t16-,17+,19+,20-/m1/s1.
What are the key properties of (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)oxolan-3-ol?
(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)oxolan-3-ol has a molecular weight of 392.50 g/mol, XLogP of -0.54, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)oxolan-3-ol is sourced from PubChem (CID 28962070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).