oct-1-en-3-yl 2-(3-methylphenyl)-4-oxoquinolizine-1-carboxylate

C25H27NO3 — CID 138971003

IUPACoct-1-en-3-yl 2-(3-methylphenyl)-4-oxoquinolizine-1-carboxylate
SMILESC=CC(CCCCC)OC(=O)c1c(-c2cccc(C)c2)cc(=O)n2ccccc12
InChIInChI=1S/C25H27NO3/c1-4-6-7-13-20(5-2)29-25(28)24-21(19-12-10-11-18(3)16-19)17-23(27)26-15-9-8-14-22(24)26/h5,8-12,14-17,20H,2,4,6-7,13H2,1,3H3
InChIKeyFAXBBNQLWPSBSW-UHFFFAOYSA-N
MW389.50 g/mol
LogP5.57
Rot. Bonds8

About oct-1-en-3-yl 2-(3-methylphenyl)-4-oxoquinolizine-1-carboxylate

oct-1-en-3-yl 2-(3-methylphenyl)-4-oxoquinolizine-1-carboxylate (PubChem CID 138971003) has the molecular formula C25H27NO3 and a molecular weight of 389.50 g/mol. Its IUPAC name is oct-1-en-3-yl 2-(3-methylphenyl)-4-oxoquinolizine-1-carboxylate.

Molecular Properties

Compound Nameoct-1-en-3-yl 2-(3-methylphenyl)-4-oxoquinolizine-1-carboxylate
PubChem CID138971003
Molecular FormulaC25H27NO3
Molecular Weight389.50 g/mol
Exact Mass389.20
IUPAC Nameoct-1-en-3-yl 2-(3-methylphenyl)-4-oxoquinolizine-1-carboxylate
SMILESC=CC(CCCCC)OC(=O)c1c(-c2cccc(C)c2)cc(=O)n2ccccc12
InChIInChI=1S/C25H27NO3/c1-4-6-7-13-20(5-2)29-25(28)24-21(19-12-10-11-18(3)16-19)17-23(27)26-15-9-8-14-22(24)26/h5,8-12,14-17,20H,2,4,6-7,13H2,1,3H3
InChIKeyFAXBBNQLWPSBSW-UHFFFAOYSA-N
XLogP5.57
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oct-1-en-3-yl 2-(3-methylphenyl)-4-oxoquinolizine-1-carboxylate?
The IUPAC name of oct-1-en-3-yl 2-(3-methylphenyl)-4-oxoquinolizine-1-carboxylate (CID 138971003) is oct-1-en-3-yl 2-(3-methylphenyl)-4-oxoquinolizine-1-carboxylate.
What is the SMILES notation for oct-1-en-3-yl 2-(3-methylphenyl)-4-oxoquinolizine-1-carboxylate?
The canonical SMILES for oct-1-en-3-yl 2-(3-methylphenyl)-4-oxoquinolizine-1-carboxylate is C=CC(CCCCC)OC(=O)c1c(-c2cccc(C)c2)cc(=O)n2ccccc12.
What is the InChIKey of oct-1-en-3-yl 2-(3-methylphenyl)-4-oxoquinolizine-1-carboxylate?
The InChIKey is FAXBBNQLWPSBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO3/c1-4-6-7-13-20(5-2)29-25(28)24-21(19-12-10-11-18(3)16-19)17-23(27)26-15-9-8-14-22(24)26/h5,8-12,14-17,20H,2,4,6-7,13H2,1,3H3.
What are the key properties of oct-1-en-3-yl 2-(3-methylphenyl)-4-oxoquinolizine-1-carboxylate?
oct-1-en-3-yl 2-(3-methylphenyl)-4-oxoquinolizine-1-carboxylate has a molecular weight of 389.50 g/mol, XLogP of 5.57, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oct-1-en-3-yl 2-(3-methylphenyl)-4-oxoquinolizine-1-carboxylate is sourced from PubChem (CID 138971003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).