[(1S,3E)-1-[5-(hydroxymethyl)furan-2-yl]-5-(methoxymethyl)-4-quinolin-3-ylhexa-3,5-dienyl] pyridine-4-carboxylate

C28H26N2O5 — CID 23777699

IUPAC[(1S,3E)-1-[5-(hydroxymethyl)furan-2-yl]-5-(methoxymethyl)-4-quinolin-3-ylhexa-3,5-dienyl] pyridine-4-carboxylate
SMILESC=C(COC)/C(=C/C[C@H](OC(=O)c1ccncc1)c1ccc(CO)o1)c1cnc2ccccc2c1
InChIInChI=1S/C28H26N2O5/c1-19(18-33-2)24(22-15-21-5-3-4-6-25(21)30-16-22)8-10-27(26-9-7-23(17-31)34-26)35-28(32)20-11-13-29-14-12-20/h3-9,11-16,27,31H,1,10,17-18H2,2H3/b24-8-/t27-/m0/s1
InChIKeyODZCBLOGRAFOAP-ONOBCFNCSA-N
MW470.53 g/mol
LogP5.29
Rot. Bonds10

About [(1S,3E)-1-[5-(hydroxymethyl)furan-2-yl]-5-(methoxymethyl)-4-quinolin-3-ylhexa-3,5-dienyl] pyridine-4-carboxylate

[(1S,3E)-1-[5-(hydroxymethyl)furan-2-yl]-5-(methoxymethyl)-4-quinolin-3-ylhexa-3,5-dienyl] pyridine-4-carboxylate (PubChem CID 23777699) has the molecular formula C28H26N2O5 and a molecular weight of 470.53 g/mol. Its IUPAC name is [(1S,3E)-1-[5-(hydroxymethyl)furan-2-yl]-5-(methoxymethyl)-4-quinolin-3-ylhexa-3,5-dienyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[(1S,3E)-1-[5-(hydroxymethyl)furan-2-yl]-5-(methoxymethyl)-4-quinolin-3-ylhexa-3,5-dienyl] pyridine-4-carboxylate
PubChem CID23777699
Molecular FormulaC28H26N2O5
Molecular Weight470.53 g/mol
Exact Mass470.18
IUPAC Name[(1S,3E)-1-[5-(hydroxymethyl)furan-2-yl]-5-(methoxymethyl)-4-quinolin-3-ylhexa-3,5-dienyl] pyridine-4-carboxylate
SMILESC=C(COC)/C(=C/C[C@H](OC(=O)c1ccncc1)c1ccc(CO)o1)c1cnc2ccccc2c1
InChIInChI=1S/C28H26N2O5/c1-19(18-33-2)24(22-15-21-5-3-4-6-25(21)30-16-22)8-10-27(26-9-7-23(17-31)34-26)35-28(32)20-11-13-29-14-12-20/h3-9,11-16,27,31H,1,10,17-18H2,2H3/b24-8-/t27-/m0/s1
InChIKeyODZCBLOGRAFOAP-ONOBCFNCSA-N
XLogP5.29
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,3E)-1-[5-(hydroxymethyl)furan-2-yl]-5-(methoxymethyl)-4-quinolin-3-ylhexa-3,5-dienyl] pyridine-4-carboxylate?
The IUPAC name of [(1S,3E)-1-[5-(hydroxymethyl)furan-2-yl]-5-(methoxymethyl)-4-quinolin-3-ylhexa-3,5-dienyl] pyridine-4-carboxylate (CID 23777699) is [(1S,3E)-1-[5-(hydroxymethyl)furan-2-yl]-5-(methoxymethyl)-4-quinolin-3-ylhexa-3,5-dienyl] pyridine-4-carboxylate.
What is the SMILES notation for [(1S,3E)-1-[5-(hydroxymethyl)furan-2-yl]-5-(methoxymethyl)-4-quinolin-3-ylhexa-3,5-dienyl] pyridine-4-carboxylate?
The canonical SMILES for [(1S,3E)-1-[5-(hydroxymethyl)furan-2-yl]-5-(methoxymethyl)-4-quinolin-3-ylhexa-3,5-dienyl] pyridine-4-carboxylate is C=C(COC)/C(=C/C[C@H](OC(=O)c1ccncc1)c1ccc(CO)o1)c1cnc2ccccc2c1.
What is the InChIKey of [(1S,3E)-1-[5-(hydroxymethyl)furan-2-yl]-5-(methoxymethyl)-4-quinolin-3-ylhexa-3,5-dienyl] pyridine-4-carboxylate?
The InChIKey is ODZCBLOGRAFOAP-ONOBCFNCSA-N. The full InChI is InChI=1S/C28H26N2O5/c1-19(18-33-2)24(22-15-21-5-3-4-6-25(21)30-16-22)8-10-27(26-9-7-23(17-31)34-26)35-28(32)20-11-13-29-14-12-20/h3-9,11-16,27,31H,1,10,17-18H2,2H3/b24-8-/t27-/m0/s1.
What are the key properties of [(1S,3E)-1-[5-(hydroxymethyl)furan-2-yl]-5-(methoxymethyl)-4-quinolin-3-ylhexa-3,5-dienyl] pyridine-4-carboxylate?
[(1S,3E)-1-[5-(hydroxymethyl)furan-2-yl]-5-(methoxymethyl)-4-quinolin-3-ylhexa-3,5-dienyl] pyridine-4-carboxylate has a molecular weight of 470.53 g/mol, XLogP of 5.29, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3E)-1-[5-(hydroxymethyl)furan-2-yl]-5-(methoxymethyl)-4-quinolin-3-ylhexa-3,5-dienyl] pyridine-4-carboxylate is sourced from PubChem (CID 23777699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).