1-[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]-5-iodopent-4-en-1-ol

C14H23IN2O3 — CID 86620571

IUPAC1-[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]-5-iodopent-4-en-1-ol
SMILESCOC1=N[C@H](C(C)C)C(OC)=N[C@H]1C(O)CCC=CI
InChIInChI=1S/C14H23IN2O3/c1-9(2)11-13(19-3)17-12(14(16-11)20-4)10(18)7-5-6-8-15/h6,8-12,18H,5,7H2,1-4H3/t10?,11-,12+/m1/s1
InChIKeyJNJHISNORRBCIU-SAIIYOCFSA-N
MW394.25 g/mol
LogP2.57
Rot. Bonds5

About 1-[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]-5-iodopent-4-en-1-ol

1-[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]-5-iodopent-4-en-1-ol (PubChem CID 86620571) has the molecular formula C14H23IN2O3 and a molecular weight of 394.25 g/mol. Its IUPAC name is 1-[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]-5-iodopent-4-en-1-ol.

Molecular Properties

Compound Name1-[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]-5-iodopent-4-en-1-ol
PubChem CID86620571
Molecular FormulaC14H23IN2O3
Molecular Weight394.25 g/mol
Exact Mass394.08
IUPAC Name1-[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]-5-iodopent-4-en-1-ol
SMILESCOC1=N[C@H](C(C)C)C(OC)=N[C@H]1C(O)CCC=CI
InChIInChI=1S/C14H23IN2O3/c1-9(2)11-13(19-3)17-12(14(16-11)20-4)10(18)7-5-6-8-15/h6,8-12,18H,5,7H2,1-4H3/t10?,11-,12+/m1/s1
InChIKeyJNJHISNORRBCIU-SAIIYOCFSA-N
XLogP2.57
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.25
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]-5-iodopent-4-en-1-ol?
The IUPAC name of 1-[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]-5-iodopent-4-en-1-ol (CID 86620571) is 1-[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]-5-iodopent-4-en-1-ol.
What is the SMILES notation for 1-[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]-5-iodopent-4-en-1-ol?
The canonical SMILES for 1-[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]-5-iodopent-4-en-1-ol is COC1=N[C@H](C(C)C)C(OC)=N[C@H]1C(O)CCC=CI.
What is the InChIKey of 1-[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]-5-iodopent-4-en-1-ol?
The InChIKey is JNJHISNORRBCIU-SAIIYOCFSA-N. The full InChI is InChI=1S/C14H23IN2O3/c1-9(2)11-13(19-3)17-12(14(16-11)20-4)10(18)7-5-6-8-15/h6,8-12,18H,5,7H2,1-4H3/t10?,11-,12+/m1/s1.
What are the key properties of 1-[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]-5-iodopent-4-en-1-ol?
1-[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]-5-iodopent-4-en-1-ol has a molecular weight of 394.25 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]-5-iodopent-4-en-1-ol is sourced from PubChem (CID 86620571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).