(Z)-6-[(2S,4S,5R)-2-(4-cyanophenyl)-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid

C22H22N2O4 — CID 10091054

IUPAC(Z)-6-[(2S,4S,5R)-2-(4-cyanophenyl)-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid
SMILESN#Cc1ccc([C@H]2OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c3cccnc3)O2)cc1
InChIInChI=1S/C22H22N2O4/c23-13-16-8-10-17(11-9-16)22-27-15-19(5-2-1-3-7-20(25)26)21(28-22)18-6-4-12-24-14-18/h1-2,4,6,8-12,14,19,21-22H,3,5,7,15H2,(H,25,26)/b2-1-/t19-,21-,22+/m1/s1
InChIKeyNXCNRQBBNYHOOQ-WMUKYIDKSA-N
MW378.43 g/mol
LogP4.17
Rot. Bonds7

About (Z)-6-[(2S,4S,5R)-2-(4-cyanophenyl)-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid

(Z)-6-[(2S,4S,5R)-2-(4-cyanophenyl)-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid (PubChem CID 10091054) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is (Z)-6-[(2S,4S,5R)-2-(4-cyanophenyl)-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid.

Molecular Properties

Compound Name(Z)-6-[(2S,4S,5R)-2-(4-cyanophenyl)-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid
PubChem CID10091054
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name(Z)-6-[(2S,4S,5R)-2-(4-cyanophenyl)-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid
SMILESN#Cc1ccc([C@H]2OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c3cccnc3)O2)cc1
InChIInChI=1S/C22H22N2O4/c23-13-16-8-10-17(11-9-16)22-27-15-19(5-2-1-3-7-20(25)26)21(28-22)18-6-4-12-24-14-18/h1-2,4,6,8-12,14,19,21-22H,3,5,7,15H2,(H,25,26)/b2-1-/t19-,21-,22+/m1/s1
InChIKeyNXCNRQBBNYHOOQ-WMUKYIDKSA-N
XLogP4.17
TPSA92.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-6-[(2S,4S,5R)-2-(4-cyanophenyl)-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid?
The IUPAC name of (Z)-6-[(2S,4S,5R)-2-(4-cyanophenyl)-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid (CID 10091054) is (Z)-6-[(2S,4S,5R)-2-(4-cyanophenyl)-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid.
What is the SMILES notation for (Z)-6-[(2S,4S,5R)-2-(4-cyanophenyl)-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid?
The canonical SMILES for (Z)-6-[(2S,4S,5R)-2-(4-cyanophenyl)-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid is N#Cc1ccc([C@H]2OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c3cccnc3)O2)cc1.
What is the InChIKey of (Z)-6-[(2S,4S,5R)-2-(4-cyanophenyl)-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid?
The InChIKey is NXCNRQBBNYHOOQ-WMUKYIDKSA-N. The full InChI is InChI=1S/C22H22N2O4/c23-13-16-8-10-17(11-9-16)22-27-15-19(5-2-1-3-7-20(25)26)21(28-22)18-6-4-12-24-14-18/h1-2,4,6,8-12,14,19,21-22H,3,5,7,15H2,(H,25,26)/b2-1-/t19-,21-,22+/m1/s1.
What are the key properties of (Z)-6-[(2S,4S,5R)-2-(4-cyanophenyl)-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid?
(Z)-6-[(2S,4S,5R)-2-(4-cyanophenyl)-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid has a molecular weight of 378.43 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-[(2S,4S,5R)-2-(4-cyanophenyl)-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid is sourced from PubChem (CID 10091054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).