N-(1-cyano-9,10-dimethoxy-2,3,6,7-tetrahydrobenzo[a]quinolizin-4-ylidene)furan-2-carboxamide

C21H19N3O4 — CID 1288703

IUPACN-(1-cyano-9,10-dimethoxy-2,3,6,7-tetrahydrobenzo[a]quinolizin-4-ylidene)furan-2-carboxamide
SMILESCOc1cc2c(cc1OC)C1=C(C#N)CC/C(=N\C(=O)c3ccco3)N1CC2
InChIInChI=1S/C21H19N3O4/c1-26-17-10-13-7-8-24-19(23-21(25)16-4-3-9-28-16)6-5-14(12-22)20(24)15(13)11-18(17)27-2/h3-4,9-11H,5-8H2,1-2H3/b23-19+
InChIKeyWGGNKLWMPCYJNG-FCDQGJHFSA-N
MW377.40 g/mol
LogP3.42
Rot. Bonds3

About N-(1-cyano-9,10-dimethoxy-2,3,6,7-tetrahydrobenzo[a]quinolizin-4-ylidene)furan-2-carboxamide

N-(1-cyano-9,10-dimethoxy-2,3,6,7-tetrahydrobenzo[a]quinolizin-4-ylidene)furan-2-carboxamide (PubChem CID 1288703) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is N-(1-cyano-9,10-dimethoxy-2,3,6,7-tetrahydrobenzo[a]quinolizin-4-ylidene)furan-2-carboxamide.

Molecular Properties

Compound NameN-(1-cyano-9,10-dimethoxy-2,3,6,7-tetrahydrobenzo[a]quinolizin-4-ylidene)furan-2-carboxamide
PubChem CID1288703
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC NameN-(1-cyano-9,10-dimethoxy-2,3,6,7-tetrahydrobenzo[a]quinolizin-4-ylidene)furan-2-carboxamide
SMILESCOc1cc2c(cc1OC)C1=C(C#N)CC/C(=N\C(=O)c3ccco3)N1CC2
InChIInChI=1S/C21H19N3O4/c1-26-17-10-13-7-8-24-19(23-21(25)16-4-3-9-28-16)6-5-14(12-22)20(24)15(13)11-18(17)27-2/h3-4,9-11H,5-8H2,1-2H3/b23-19+
InChIKeyWGGNKLWMPCYJNG-FCDQGJHFSA-N
XLogP3.42
TPSA88.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyano-9,10-dimethoxy-2,3,6,7-tetrahydrobenzo[a]quinolizin-4-ylidene)furan-2-carboxamide?
The IUPAC name of N-(1-cyano-9,10-dimethoxy-2,3,6,7-tetrahydrobenzo[a]quinolizin-4-ylidene)furan-2-carboxamide (CID 1288703) is N-(1-cyano-9,10-dimethoxy-2,3,6,7-tetrahydrobenzo[a]quinolizin-4-ylidene)furan-2-carboxamide.
What is the SMILES notation for N-(1-cyano-9,10-dimethoxy-2,3,6,7-tetrahydrobenzo[a]quinolizin-4-ylidene)furan-2-carboxamide?
The canonical SMILES for N-(1-cyano-9,10-dimethoxy-2,3,6,7-tetrahydrobenzo[a]quinolizin-4-ylidene)furan-2-carboxamide is COc1cc2c(cc1OC)C1=C(C#N)CC/C(=N\C(=O)c3ccco3)N1CC2.
What is the InChIKey of N-(1-cyano-9,10-dimethoxy-2,3,6,7-tetrahydrobenzo[a]quinolizin-4-ylidene)furan-2-carboxamide?
The InChIKey is WGGNKLWMPCYJNG-FCDQGJHFSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-26-17-10-13-7-8-24-19(23-21(25)16-4-3-9-28-16)6-5-14(12-22)20(24)15(13)11-18(17)27-2/h3-4,9-11H,5-8H2,1-2H3/b23-19+.
What are the key properties of N-(1-cyano-9,10-dimethoxy-2,3,6,7-tetrahydrobenzo[a]quinolizin-4-ylidene)furan-2-carboxamide?
N-(1-cyano-9,10-dimethoxy-2,3,6,7-tetrahydrobenzo[a]quinolizin-4-ylidene)furan-2-carboxamide has a molecular weight of 377.40 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyano-9,10-dimethoxy-2,3,6,7-tetrahydrobenzo[a]quinolizin-4-ylidene)furan-2-carboxamide is sourced from PubChem (CID 1288703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).