(2S,3E,5Z)-3-ethenyl-1-(5-phenyl-2-pyridinyl)-2-(tetrazol-1-ylmethyl)hepta-3,5-dien-2-ol

C22H23N5O — CID 129163955

IUPAC(2S,3E,5Z)-3-ethenyl-1-(5-phenyl-2-pyridinyl)-2-(tetrazol-1-ylmethyl)hepta-3,5-dien-2-ol
SMILESC=C/C(=C\C=C/C)[C@@](O)(Cc1ccc(-c2ccccc2)cn1)Cn1cnnn1
InChIInChI=1S/C22H23N5O/c1-3-5-11-20(4-2)22(28,16-27-17-24-25-26-27)14-21-13-12-19(15-23-21)18-9-7-6-8-10-18/h3-13,15,17,28H,2,14,16H2,1H3/b5-3-,20-11+/t22-/m1/s1
InChIKeyMDCOLCJBXWBYNM-ZTYWAVBNSA-N
MW373.46 g/mol
LogP3.40
Rot. Bonds8

About (2S,3E,5Z)-3-ethenyl-1-(5-phenyl-2-pyridinyl)-2-(tetrazol-1-ylmethyl)hepta-3,5-dien-2-ol

(2S,3E,5Z)-3-ethenyl-1-(5-phenyl-2-pyridinyl)-2-(tetrazol-1-ylmethyl)hepta-3,5-dien-2-ol (PubChem CID 129163955) has the molecular formula C22H23N5O and a molecular weight of 373.46 g/mol. Its IUPAC name is (2S,3E,5Z)-3-ethenyl-1-(5-phenyl-2-pyridinyl)-2-(tetrazol-1-ylmethyl)hepta-3,5-dien-2-ol.

Molecular Properties

Compound Name(2S,3E,5Z)-3-ethenyl-1-(5-phenyl-2-pyridinyl)-2-(tetrazol-1-ylmethyl)hepta-3,5-dien-2-ol
PubChem CID129163955
Molecular FormulaC22H23N5O
Molecular Weight373.46 g/mol
Exact Mass373.19
IUPAC Name(2S,3E,5Z)-3-ethenyl-1-(5-phenyl-2-pyridinyl)-2-(tetrazol-1-ylmethyl)hepta-3,5-dien-2-ol
SMILESC=C/C(=C\C=C/C)[C@@](O)(Cc1ccc(-c2ccccc2)cn1)Cn1cnnn1
InChIInChI=1S/C22H23N5O/c1-3-5-11-20(4-2)22(28,16-27-17-24-25-26-27)14-21-13-12-19(15-23-21)18-9-7-6-8-10-18/h3-13,15,17,28H,2,14,16H2,1H3/b5-3-,20-11+/t22-/m1/s1
InChIKeyMDCOLCJBXWBYNM-ZTYWAVBNSA-N
XLogP3.40
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3E,5Z)-3-ethenyl-1-(5-phenyl-2-pyridinyl)-2-(tetrazol-1-ylmethyl)hepta-3,5-dien-2-ol?
The IUPAC name of (2S,3E,5Z)-3-ethenyl-1-(5-phenyl-2-pyridinyl)-2-(tetrazol-1-ylmethyl)hepta-3,5-dien-2-ol (CID 129163955) is (2S,3E,5Z)-3-ethenyl-1-(5-phenyl-2-pyridinyl)-2-(tetrazol-1-ylmethyl)hepta-3,5-dien-2-ol.
What is the SMILES notation for (2S,3E,5Z)-3-ethenyl-1-(5-phenyl-2-pyridinyl)-2-(tetrazol-1-ylmethyl)hepta-3,5-dien-2-ol?
The canonical SMILES for (2S,3E,5Z)-3-ethenyl-1-(5-phenyl-2-pyridinyl)-2-(tetrazol-1-ylmethyl)hepta-3,5-dien-2-ol is C=C/C(=C\C=C/C)[C@@](O)(Cc1ccc(-c2ccccc2)cn1)Cn1cnnn1.
What is the InChIKey of (2S,3E,5Z)-3-ethenyl-1-(5-phenyl-2-pyridinyl)-2-(tetrazol-1-ylmethyl)hepta-3,5-dien-2-ol?
The InChIKey is MDCOLCJBXWBYNM-ZTYWAVBNSA-N. The full InChI is InChI=1S/C22H23N5O/c1-3-5-11-20(4-2)22(28,16-27-17-24-25-26-27)14-21-13-12-19(15-23-21)18-9-7-6-8-10-18/h3-13,15,17,28H,2,14,16H2,1H3/b5-3-,20-11+/t22-/m1/s1.
What are the key properties of (2S,3E,5Z)-3-ethenyl-1-(5-phenyl-2-pyridinyl)-2-(tetrazol-1-ylmethyl)hepta-3,5-dien-2-ol?
(2S,3E,5Z)-3-ethenyl-1-(5-phenyl-2-pyridinyl)-2-(tetrazol-1-ylmethyl)hepta-3,5-dien-2-ol has a molecular weight of 373.46 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3E,5Z)-3-ethenyl-1-(5-phenyl-2-pyridinyl)-2-(tetrazol-1-ylmethyl)hepta-3,5-dien-2-ol is sourced from PubChem (CID 129163955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).