(2S,3R,4R,5Z)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-(2-phenylethylamino)-5-(pyridin-3-ylmethylidene)oxolan-3-ol

C23H28N2O4 — CID 101490584

IUPAC(2S,3R,4R,5Z)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-(2-phenylethylamino)-5-(pyridin-3-ylmethylidene)oxolan-3-ol
SMILESCC1(C)OCC([C@H]2O/C(=C\c3cccnc3)[C@H](NCCc3ccccc3)[C@H]2O)O1
InChIInChI=1S/C23H28N2O4/c1-23(2)27-15-19(29-23)22-21(26)20(25-12-10-16-7-4-3-5-8-16)18(28-22)13-17-9-6-11-24-14-17/h3-9,11,13-14,19-22,25-26H,10,12,15H2,1-2H3/b18-13-/t19?,20-,21+,22+/m0/s1
InChIKeyKLVYWEHADGFXBX-PZYLZVOKSA-N
MW396.49 g/mol
LogP2.53
Rot. Bonds6

About (2S,3R,4R,5Z)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-(2-phenylethylamino)-5-(pyridin-3-ylmethylidene)oxolan-3-ol

(2S,3R,4R,5Z)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-(2-phenylethylamino)-5-(pyridin-3-ylmethylidene)oxolan-3-ol (PubChem CID 101490584) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is (2S,3R,4R,5Z)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-(2-phenylethylamino)-5-(pyridin-3-ylmethylidene)oxolan-3-ol.

Molecular Properties

Compound Name(2S,3R,4R,5Z)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-(2-phenylethylamino)-5-(pyridin-3-ylmethylidene)oxolan-3-ol
PubChem CID101490584
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name(2S,3R,4R,5Z)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-(2-phenylethylamino)-5-(pyridin-3-ylmethylidene)oxolan-3-ol
SMILESCC1(C)OCC([C@H]2O/C(=C\c3cccnc3)[C@H](NCCc3ccccc3)[C@H]2O)O1
InChIInChI=1S/C23H28N2O4/c1-23(2)27-15-19(29-23)22-21(26)20(25-12-10-16-7-4-3-5-8-16)18(28-22)13-17-9-6-11-24-14-17/h3-9,11,13-14,19-22,25-26H,10,12,15H2,1-2H3/b18-13-/t19?,20-,21+,22+/m0/s1
InChIKeyKLVYWEHADGFXBX-PZYLZVOKSA-N
XLogP2.53
TPSA72.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5Z)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-(2-phenylethylamino)-5-(pyridin-3-ylmethylidene)oxolan-3-ol?
The IUPAC name of (2S,3R,4R,5Z)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-(2-phenylethylamino)-5-(pyridin-3-ylmethylidene)oxolan-3-ol (CID 101490584) is (2S,3R,4R,5Z)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-(2-phenylethylamino)-5-(pyridin-3-ylmethylidene)oxolan-3-ol.
What is the SMILES notation for (2S,3R,4R,5Z)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-(2-phenylethylamino)-5-(pyridin-3-ylmethylidene)oxolan-3-ol?
The canonical SMILES for (2S,3R,4R,5Z)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-(2-phenylethylamino)-5-(pyridin-3-ylmethylidene)oxolan-3-ol is CC1(C)OCC([C@H]2O/C(=C\c3cccnc3)[C@H](NCCc3ccccc3)[C@H]2O)O1.
What is the InChIKey of (2S,3R,4R,5Z)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-(2-phenylethylamino)-5-(pyridin-3-ylmethylidene)oxolan-3-ol?
The InChIKey is KLVYWEHADGFXBX-PZYLZVOKSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-23(2)27-15-19(29-23)22-21(26)20(25-12-10-16-7-4-3-5-8-16)18(28-22)13-17-9-6-11-24-14-17/h3-9,11,13-14,19-22,25-26H,10,12,15H2,1-2H3/b18-13-/t19?,20-,21+,22+/m0/s1.
What are the key properties of (2S,3R,4R,5Z)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-(2-phenylethylamino)-5-(pyridin-3-ylmethylidene)oxolan-3-ol?
(2S,3R,4R,5Z)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-(2-phenylethylamino)-5-(pyridin-3-ylmethylidene)oxolan-3-ol has a molecular weight of 396.49 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5Z)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-(2-phenylethylamino)-5-(pyridin-3-ylmethylidene)oxolan-3-ol is sourced from PubChem (CID 101490584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).