2-amino-1-(4-methoxyphenyl)-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C23H21N3O2 — CID 3428723

IUPAC2-amino-1-(4-methoxyphenyl)-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCOc1ccc(N2C(N)=C(C#N)C(c3ccccc3)C3=C2CCCC3=O)cc1
InChIInChI=1S/C23H21N3O2/c1-28-17-12-10-16(11-13-17)26-19-8-5-9-20(27)22(19)21(18(14-24)23(26)25)15-6-3-2-4-7-15/h2-4,6-7,10-13,21H,5,8-9,25H2,1H3
InChIKeyIUEWFZZWWCIBGN-UHFFFAOYSA-N
MW371.44 g/mol
LogP4.00
Rot. Bonds3

About 2-amino-1-(4-methoxyphenyl)-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile

2-amino-1-(4-methoxyphenyl)-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 3428723) has the molecular formula C23H21N3O2 and a molecular weight of 371.44 g/mol. Its IUPAC name is 2-amino-1-(4-methoxyphenyl)-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-(4-methoxyphenyl)-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID3428723
Molecular FormulaC23H21N3O2
Molecular Weight371.44 g/mol
Exact Mass371.16
IUPAC Name2-amino-1-(4-methoxyphenyl)-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCOc1ccc(N2C(N)=C(C#N)C(c3ccccc3)C3=C2CCCC3=O)cc1
InChIInChI=1S/C23H21N3O2/c1-28-17-12-10-16(11-13-17)26-19-8-5-9-20(27)22(19)21(18(14-24)23(26)25)15-6-3-2-4-7-15/h2-4,6-7,10-13,21H,5,8-9,25H2,1H3
InChIKeyIUEWFZZWWCIBGN-UHFFFAOYSA-N
XLogP4.00
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-methoxyphenyl)-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-1-(4-methoxyphenyl)-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 3428723) is 2-amino-1-(4-methoxyphenyl)-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-1-(4-methoxyphenyl)-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-1-(4-methoxyphenyl)-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile is COc1ccc(N2C(N)=C(C#N)C(c3ccccc3)C3=C2CCCC3=O)cc1.
What is the InChIKey of 2-amino-1-(4-methoxyphenyl)-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is IUEWFZZWWCIBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2/c1-28-17-12-10-16(11-13-17)26-19-8-5-9-20(27)22(19)21(18(14-24)23(26)25)15-6-3-2-4-7-15/h2-4,6-7,10-13,21H,5,8-9,25H2,1H3.
What are the key properties of 2-amino-1-(4-methoxyphenyl)-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-1-(4-methoxyphenyl)-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 371.44 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-methoxyphenyl)-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 3428723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).