[4-[5-(5-octoxypyrazin-2-yl)-2-pyridinyl]phenyl] (2R,3R)-3-propyloxirane-2-carboxylate

C29H35N3O4 — CID 22860528

IUPAC[4-[5-(5-octoxypyrazin-2-yl)-2-pyridinyl]phenyl] (2R,3R)-3-propyloxirane-2-carboxylate
SMILESCCCCCCCCOc1cnc(-c2ccc(-c3ccc(OC(=O)[C@@H]4O[C@@H]4CCC)cc3)nc2)cn1
InChIInChI=1S/C29H35N3O4/c1-3-5-6-7-8-9-17-34-27-20-31-25(19-32-27)22-13-16-24(30-18-22)21-11-14-23(15-12-21)35-29(33)28-26(36-28)10-4-2/h11-16,18-20,26,28H,3-10,17H2,1-2H3/t26-,28-/m1/s1
InChIKeyVUDVIDNKJWZWQE-IXCJQBJRSA-N
MW489.62 g/mol
LogP6.42
Rot. Bonds14

About [4-[5-(5-octoxypyrazin-2-yl)-2-pyridinyl]phenyl] (2R,3R)-3-propyloxirane-2-carboxylate

[4-[5-(5-octoxypyrazin-2-yl)-2-pyridinyl]phenyl] (2R,3R)-3-propyloxirane-2-carboxylate (PubChem CID 22860528) has the molecular formula C29H35N3O4 and a molecular weight of 489.62 g/mol. Its IUPAC name is [4-[5-(5-octoxypyrazin-2-yl)-2-pyridinyl]phenyl] (2R,3R)-3-propyloxirane-2-carboxylate.

Molecular Properties

Compound Name[4-[5-(5-octoxypyrazin-2-yl)-2-pyridinyl]phenyl] (2R,3R)-3-propyloxirane-2-carboxylate
PubChem CID22860528
Molecular FormulaC29H35N3O4
Molecular Weight489.62 g/mol
Exact Mass489.26
IUPAC Name[4-[5-(5-octoxypyrazin-2-yl)-2-pyridinyl]phenyl] (2R,3R)-3-propyloxirane-2-carboxylate
SMILESCCCCCCCCOc1cnc(-c2ccc(-c3ccc(OC(=O)[C@@H]4O[C@@H]4CCC)cc3)nc2)cn1
InChIInChI=1S/C29H35N3O4/c1-3-5-6-7-8-9-17-34-27-20-31-25(19-32-27)22-13-16-24(30-18-22)21-11-14-23(15-12-21)35-29(33)28-26(36-28)10-4-2/h11-16,18-20,26,28H,3-10,17H2,1-2H3/t26-,28-/m1/s1
InChIKeyVUDVIDNKJWZWQE-IXCJQBJRSA-N
XLogP6.42
TPSA86.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[4-(5-octylpyrimidin-2-yl)phenyl] (2R,3R)-3-propyloxirane-2-carboxylate
CID 139647567
2-heptoxy-5-(4-heptoxyphenyl)pyrazine
CID 19103384
[5-(4-hexoxyphenyl)pyrazin-2-yl] (4-octoxyphenyl) carbonate
CID 70426320
2-(4-butoxybutoxy)-5-[6-(4-butoxybutoxy)-3-pyridinyl]pyrazine
CID 22412891
[4-(5-nonoxy-2-pyridinyl)phenyl] 2-methylbutanoate
CID 23181020
[4-(5-heptoxy-2-pyridinyl)phenyl] 2-methylbutanoate
CID 23180915
2,5-bis(4-hexoxyphenyl)pyrazine
CID 86183417
(4-octoxyphenyl) 5-(4-dodecoxyphenyl)pyrazine-2-carboxylate
CID 15919171
[4-(5-octyl-2-pyridinyl)phenyl] 4-propylcyclohexane-1-carboxylate
CID 54344076
[4-(5-octylpyrimidin-2-yl)phenyl] (2R,3R)-3-methyloxirane-2-carboxylate
CID 54484152
2-decoxy-5-[4-(trifluoromethyl)phenyl]pyrazine
CID 139625408
[4-(2-octoxypyrimidin-5-yl)phenyl] (4R,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 14669862

Frequently Asked Questions

What is the IUPAC name of [4-[5-(5-octoxypyrazin-2-yl)-2-pyridinyl]phenyl] (2R,3R)-3-propyloxirane-2-carboxylate?
The IUPAC name of [4-[5-(5-octoxypyrazin-2-yl)-2-pyridinyl]phenyl] (2R,3R)-3-propyloxirane-2-carboxylate (CID 22860528) is [4-[5-(5-octoxypyrazin-2-yl)-2-pyridinyl]phenyl] (2R,3R)-3-propyloxirane-2-carboxylate.
What is the SMILES notation for [4-[5-(5-octoxypyrazin-2-yl)-2-pyridinyl]phenyl] (2R,3R)-3-propyloxirane-2-carboxylate?
The canonical SMILES for [4-[5-(5-octoxypyrazin-2-yl)-2-pyridinyl]phenyl] (2R,3R)-3-propyloxirane-2-carboxylate is CCCCCCCCOc1cnc(-c2ccc(-c3ccc(OC(=O)[C@@H]4O[C@@H]4CCC)cc3)nc2)cn1.
What is the InChIKey of [4-[5-(5-octoxypyrazin-2-yl)-2-pyridinyl]phenyl] (2R,3R)-3-propyloxirane-2-carboxylate?
The InChIKey is VUDVIDNKJWZWQE-IXCJQBJRSA-N. The full InChI is InChI=1S/C29H35N3O4/c1-3-5-6-7-8-9-17-34-27-20-31-25(19-32-27)22-13-16-24(30-18-22)21-11-14-23(15-12-21)35-29(33)28-26(36-28)10-4-2/h11-16,18-20,26,28H,3-10,17H2,1-2H3/t26-,28-/m1/s1.
What are the key properties of [4-[5-(5-octoxypyrazin-2-yl)-2-pyridinyl]phenyl] (2R,3R)-3-propyloxirane-2-carboxylate?
[4-[5-(5-octoxypyrazin-2-yl)-2-pyridinyl]phenyl] (2R,3R)-3-propyloxirane-2-carboxylate has a molecular weight of 489.62 g/mol, XLogP of 6.42, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(5-octoxypyrazin-2-yl)-2-pyridinyl]phenyl] (2R,3R)-3-propyloxirane-2-carboxylate is sourced from PubChem (CID 22860528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).