2-amino-1-(4-bromophenyl)-4-[4-(diethylamino)phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C26H27BrN4O — CID 4261501

IUPAC2-amino-1-(4-bromophenyl)-4-[4-(diethylamino)phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCCN(CC)c1ccc(C2C(C#N)=C(N)N(c3ccc(Br)cc3)C3=C2C(=O)CCC3)cc1
InChIInChI=1S/C26H27BrN4O/c1-3-30(4-2)19-12-8-17(9-13-19)24-21(16-28)26(29)31(20-14-10-18(27)11-15-20)22-6-5-7-23(32)25(22)24/h8-15,24H,3-7,29H2,1-2H3
InChIKeyYUONJUGBEFWZPQ-UHFFFAOYSA-N
MW491.43 g/mol
LogP5.60
Rot. Bonds5

About 2-amino-1-(4-bromophenyl)-4-[4-(diethylamino)phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

2-amino-1-(4-bromophenyl)-4-[4-(diethylamino)phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 4261501) has the molecular formula C26H27BrN4O and a molecular weight of 491.43 g/mol. Its IUPAC name is 2-amino-1-(4-bromophenyl)-4-[4-(diethylamino)phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-(4-bromophenyl)-4-[4-(diethylamino)phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID4261501
Molecular FormulaC26H27BrN4O
Molecular Weight491.43 g/mol
Exact Mass490.14
IUPAC Name2-amino-1-(4-bromophenyl)-4-[4-(diethylamino)phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCCN(CC)c1ccc(C2C(C#N)=C(N)N(c3ccc(Br)cc3)C3=C2C(=O)CCC3)cc1
InChIInChI=1S/C26H27BrN4O/c1-3-30(4-2)19-12-8-17(9-13-19)24-21(16-28)26(29)31(20-14-10-18(27)11-15-20)22-6-5-7-23(32)25(22)24/h8-15,24H,3-7,29H2,1-2H3
InChIKeyYUONJUGBEFWZPQ-UHFFFAOYSA-N
XLogP5.60
TPSA73.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.43
LogP ≤ 55.60
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-bromophenyl)-4-[4-(diethylamino)phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-1-(4-bromophenyl)-4-[4-(diethylamino)phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 4261501) is 2-amino-1-(4-bromophenyl)-4-[4-(diethylamino)phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-1-(4-bromophenyl)-4-[4-(diethylamino)phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-1-(4-bromophenyl)-4-[4-(diethylamino)phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is CCN(CC)c1ccc(C2C(C#N)=C(N)N(c3ccc(Br)cc3)C3=C2C(=O)CCC3)cc1.
What is the InChIKey of 2-amino-1-(4-bromophenyl)-4-[4-(diethylamino)phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is YUONJUGBEFWZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN4O/c1-3-30(4-2)19-12-8-17(9-13-19)24-21(16-28)26(29)31(20-14-10-18(27)11-15-20)22-6-5-7-23(32)25(22)24/h8-15,24H,3-7,29H2,1-2H3.
What are the key properties of 2-amino-1-(4-bromophenyl)-4-[4-(diethylamino)phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-1-(4-bromophenyl)-4-[4-(diethylamino)phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 491.43 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-bromophenyl)-4-[4-(diethylamino)phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 4261501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).