[(Z,1R)-1-[5-(hydroxymethyl)furan-2-yl]-5-methylidene-4-quinolin-3-ylnon-3-enyl] pyridine-4-carboxylate

C30H30N2O4 — CID 23806837

IUPAC[(Z,1R)-1-[5-(hydroxymethyl)furan-2-yl]-5-methylidene-4-quinolin-3-ylnon-3-enyl] pyridine-4-carboxylate
SMILESC=C(CCCC)/C(=C/C[C@@H](OC(=O)c1ccncc1)c1ccc(CO)o1)c1cnc2ccccc2c1
InChIInChI=1S/C30H30N2O4/c1-3-4-7-21(2)26(24-18-23-8-5-6-9-27(23)32-19-24)11-13-29(28-12-10-25(20-33)35-28)36-30(34)22-14-16-31-17-15-22/h5-6,8-12,14-19,29,33H,2-4,7,13,20H2,1H3/b26-11-/t29-/m1/s1
InChIKeyYOUXHZNOKQUSKD-BRYHGNNASA-N
MW482.58 g/mol
LogP6.83
Rot. Bonds11

About [(Z,1R)-1-[5-(hydroxymethyl)furan-2-yl]-5-methylidene-4-quinolin-3-ylnon-3-enyl] pyridine-4-carboxylate

[(Z,1R)-1-[5-(hydroxymethyl)furan-2-yl]-5-methylidene-4-quinolin-3-ylnon-3-enyl] pyridine-4-carboxylate (PubChem CID 23806837) has the molecular formula C30H30N2O4 and a molecular weight of 482.58 g/mol. Its IUPAC name is [(Z,1R)-1-[5-(hydroxymethyl)furan-2-yl]-5-methylidene-4-quinolin-3-ylnon-3-enyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[(Z,1R)-1-[5-(hydroxymethyl)furan-2-yl]-5-methylidene-4-quinolin-3-ylnon-3-enyl] pyridine-4-carboxylate
PubChem CID23806837
Molecular FormulaC30H30N2O4
Molecular Weight482.58 g/mol
Exact Mass482.22
IUPAC Name[(Z,1R)-1-[5-(hydroxymethyl)furan-2-yl]-5-methylidene-4-quinolin-3-ylnon-3-enyl] pyridine-4-carboxylate
SMILESC=C(CCCC)/C(=C/C[C@@H](OC(=O)c1ccncc1)c1ccc(CO)o1)c1cnc2ccccc2c1
InChIInChI=1S/C30H30N2O4/c1-3-4-7-21(2)26(24-18-23-8-5-6-9-27(23)32-19-24)11-13-29(28-12-10-25(20-33)35-28)36-30(34)22-14-16-31-17-15-22/h5-6,8-12,14-19,29,33H,2-4,7,13,20H2,1H3/b26-11-/t29-/m1/s1
InChIKeyYOUXHZNOKQUSKD-BRYHGNNASA-N
XLogP6.83
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 56.83
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 [(Z,1R)-1-[5-(hydroxymethyl)furan-2-yl]-5-methylidene-4-quinolin-3-ylnon-3-enyl] pyridine-4-carboxylate?
The IUPAC name of [(Z,1R)-1-[5-(hydroxymethyl)furan-2-yl]-5-methylidene-4-quinolin-3-ylnon-3-enyl] pyridine-4-carboxylate (CID 23806837) is [(Z,1R)-1-[5-(hydroxymethyl)furan-2-yl]-5-methylidene-4-quinolin-3-ylnon-3-enyl] pyridine-4-carboxylate.
What is the SMILES notation for [(Z,1R)-1-[5-(hydroxymethyl)furan-2-yl]-5-methylidene-4-quinolin-3-ylnon-3-enyl] pyridine-4-carboxylate?
The canonical SMILES for [(Z,1R)-1-[5-(hydroxymethyl)furan-2-yl]-5-methylidene-4-quinolin-3-ylnon-3-enyl] pyridine-4-carboxylate is C=C(CCCC)/C(=C/C[C@@H](OC(=O)c1ccncc1)c1ccc(CO)o1)c1cnc2ccccc2c1.
What is the InChIKey of [(Z,1R)-1-[5-(hydroxymethyl)furan-2-yl]-5-methylidene-4-quinolin-3-ylnon-3-enyl] pyridine-4-carboxylate?
The InChIKey is YOUXHZNOKQUSKD-BRYHGNNASA-N. The full InChI is InChI=1S/C30H30N2O4/c1-3-4-7-21(2)26(24-18-23-8-5-6-9-27(23)32-19-24)11-13-29(28-12-10-25(20-33)35-28)36-30(34)22-14-16-31-17-15-22/h5-6,8-12,14-19,29,33H,2-4,7,13,20H2,1H3/b26-11-/t29-/m1/s1.
What are the key properties of [(Z,1R)-1-[5-(hydroxymethyl)furan-2-yl]-5-methylidene-4-quinolin-3-ylnon-3-enyl] pyridine-4-carboxylate?
[(Z,1R)-1-[5-(hydroxymethyl)furan-2-yl]-5-methylidene-4-quinolin-3-ylnon-3-enyl] pyridine-4-carboxylate has a molecular weight of 482.58 g/mol, XLogP of 6.83, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,1R)-1-[5-(hydroxymethyl)furan-2-yl]-5-methylidene-4-quinolin-3-ylnon-3-enyl] pyridine-4-carboxylate is sourced from PubChem (CID 23806837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).