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

C18H30N4O3 — CID 28962077

IUPAC(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)oxolan-3-ol
SMILESCC(C)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccccn2)CC1
InChIInChI=1S/C18H30N4O3/c1-13(2)20-11-14-17(18(24)15(12-23)25-14)22-9-7-21(8-10-22)16-5-3-4-6-19-16/h3-6,13-15,17-18,20,23-24H,7-12H2,1-2H3/t14-,15+,17+,18-/m1/s1
InChIKeyFISAMHOJLFUIRB-MXSMSXNCSA-N
MW350.46 g/mol
LogP-0.31
Rot. Bonds6

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

(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)oxolan-3-ol (PubChem CID 28962077) has the molecular formula C18H30N4O3 and a molecular weight of 350.46 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)oxolan-3-ol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)oxolan-3-ol
PubChem CID28962077
Molecular FormulaC18H30N4O3
Molecular Weight350.46 g/mol
Exact Mass350.23
IUPAC Name(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)oxolan-3-ol
SMILESCC(C)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccccn2)CC1
InChIInChI=1S/C18H30N4O3/c1-13(2)20-11-14-17(18(24)15(12-23)25-14)22-9-7-21(8-10-22)16-5-3-4-6-19-16/h3-6,13-15,17-18,20,23-24H,7-12H2,1-2H3/t14-,15+,17+,18-/m1/s1
InChIKeyFISAMHOJLFUIRB-MXSMSXNCSA-N
XLogP-0.31
TPSA81.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)oxolan-3-ol?
The IUPAC name of (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)oxolan-3-ol (CID 28962077) is (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(propan-2-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-[(propan-2-ylamino)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)oxolan-3-ol?
The canonical SMILES for (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)oxolan-3-ol is CC(C)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccccn2)CC1.
What is the InChIKey of (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)oxolan-3-ol?
The InChIKey is FISAMHOJLFUIRB-MXSMSXNCSA-N. The full InChI is InChI=1S/C18H30N4O3/c1-13(2)20-11-14-17(18(24)15(12-23)25-14)22-9-7-21(8-10-22)16-5-3-4-6-19-16/h3-6,13-15,17-18,20,23-24H,7-12H2,1-2H3/t14-,15+,17+,18-/m1/s1.
What are the key properties of (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)oxolan-3-ol?
(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)oxolan-3-ol has a molecular weight of 350.46 g/mol, XLogP of -0.31, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)oxolan-3-ol is sourced from PubChem (CID 28962077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).