4-amino-9,10-dimethoxy-2-phenyl-6,7-dihydro-2H-benzo[a]quinolizine-1,3-dicarbonitrile

C23H20N4O2 — CID 102032102

IUPAC4-amino-9,10-dimethoxy-2-phenyl-6,7-dihydro-2H-benzo[a]quinolizine-1,3-dicarbonitrile
SMILESCOc1cc2c(cc1OC)C1=C(C#N)C(c3ccccc3)C(C#N)=C(N)N1CC2
InChIInChI=1S/C23H20N4O2/c1-28-19-10-15-8-9-27-22(16(15)11-20(19)29-2)17(12-24)21(18(13-25)23(27)26)14-6-4-3-5-7-14/h3-7,10-11,21H,8-9,26H2,1-2H3
InChIKeyKQKNEJKIUOJDDR-UHFFFAOYSA-N
MW384.44 g/mol
LogP3.29
Rot. Bonds3

About 4-amino-9,10-dimethoxy-2-phenyl-6,7-dihydro-2H-benzo[a]quinolizine-1,3-dicarbonitrile

4-amino-9,10-dimethoxy-2-phenyl-6,7-dihydro-2H-benzo[a]quinolizine-1,3-dicarbonitrile (PubChem CID 102032102) has the molecular formula C23H20N4O2 and a molecular weight of 384.44 g/mol. Its IUPAC name is 4-amino-9,10-dimethoxy-2-phenyl-6,7-dihydro-2H-benzo[a]quinolizine-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-amino-9,10-dimethoxy-2-phenyl-6,7-dihydro-2H-benzo[a]quinolizine-1,3-dicarbonitrile
PubChem CID102032102
Molecular FormulaC23H20N4O2
Molecular Weight384.44 g/mol
Exact Mass384.16
IUPAC Name4-amino-9,10-dimethoxy-2-phenyl-6,7-dihydro-2H-benzo[a]quinolizine-1,3-dicarbonitrile
SMILESCOc1cc2c(cc1OC)C1=C(C#N)C(c3ccccc3)C(C#N)=C(N)N1CC2
InChIInChI=1S/C23H20N4O2/c1-28-19-10-15-8-9-27-22(16(15)11-20(19)29-2)17(12-24)21(18(13-25)23(27)26)14-6-4-3-5-7-14/h3-7,10-11,21H,8-9,26H2,1-2H3
InChIKeyKQKNEJKIUOJDDR-UHFFFAOYSA-N
XLogP3.29
TPSA95.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-9,10-dimethoxy-2-phenyl-6,7-dihydro-2H-benzo[a]quinolizine-1,3-dicarbonitrile?
The IUPAC name of 4-amino-9,10-dimethoxy-2-phenyl-6,7-dihydro-2H-benzo[a]quinolizine-1,3-dicarbonitrile (CID 102032102) is 4-amino-9,10-dimethoxy-2-phenyl-6,7-dihydro-2H-benzo[a]quinolizine-1,3-dicarbonitrile.
What is the SMILES notation for 4-amino-9,10-dimethoxy-2-phenyl-6,7-dihydro-2H-benzo[a]quinolizine-1,3-dicarbonitrile?
The canonical SMILES for 4-amino-9,10-dimethoxy-2-phenyl-6,7-dihydro-2H-benzo[a]quinolizine-1,3-dicarbonitrile is COc1cc2c(cc1OC)C1=C(C#N)C(c3ccccc3)C(C#N)=C(N)N1CC2.
What is the InChIKey of 4-amino-9,10-dimethoxy-2-phenyl-6,7-dihydro-2H-benzo[a]quinolizine-1,3-dicarbonitrile?
The InChIKey is KQKNEJKIUOJDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2/c1-28-19-10-15-8-9-27-22(16(15)11-20(19)29-2)17(12-24)21(18(13-25)23(27)26)14-6-4-3-5-7-14/h3-7,10-11,21H,8-9,26H2,1-2H3.
What are the key properties of 4-amino-9,10-dimethoxy-2-phenyl-6,7-dihydro-2H-benzo[a]quinolizine-1,3-dicarbonitrile?
4-amino-9,10-dimethoxy-2-phenyl-6,7-dihydro-2H-benzo[a]quinolizine-1,3-dicarbonitrile has a molecular weight of 384.44 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-9,10-dimethoxy-2-phenyl-6,7-dihydro-2H-benzo[a]quinolizine-1,3-dicarbonitrile is sourced from PubChem (CID 102032102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).