2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol

C20H38N4O4 — CID 163181564

IUPAC2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol
SMILESOCC1OC(CNC2CCOCC2)C(N2CCN(C3CCCCN3)CC2)C1O
InChIInChI=1S/C20H38N4O4/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/h15-22,25-26H,1-14H2
InChIKeyOJKAQRQDOUIRIS-UHFFFAOYSA-N
MW398.55 g/mol
LogP-1.04
Rot. Bonds6

About 2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol

2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol (PubChem CID 163181564) has the molecular formula C20H38N4O4 and a molecular weight of 398.55 g/mol. Its IUPAC name is 2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol.

Molecular Properties

Compound Name2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol
PubChem CID163181564
Molecular FormulaC20H38N4O4
Molecular Weight398.55 g/mol
Exact Mass398.29
IUPAC Name2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol
SMILESOCC1OC(CNC2CCOCC2)C(N2CCN(C3CCCCN3)CC2)C1O
InChIInChI=1S/C20H38N4O4/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/h15-22,25-26H,1-14H2
InChIKeyOJKAQRQDOUIRIS-UHFFFAOYSA-N
XLogP-1.04
TPSA89.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 5-1.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol?
The IUPAC name of 2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol (CID 163181564) is 2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol.
What is the SMILES notation for 2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol?
The canonical SMILES for 2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol is OCC1OC(CNC2CCOCC2)C(N2CCN(C3CCCCN3)CC2)C1O.
What is the InChIKey of 2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol?
The InChIKey is OJKAQRQDOUIRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O4/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/h15-22,25-26H,1-14H2.
What are the key properties of 2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol?
2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol has a molecular weight of 398.55 g/mol, XLogP of -1.04, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-(4-piperidin-2-ylpiperazin-1-yl)oxolan-3-ol is sourced from PubChem (CID 163181564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).