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

C28H31BrN4O — CID 2845061

IUPAC2-amino-1-(4-bromophenyl)-4-[4-(diethylamino)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCCN(CC)c1ccc(C2C(C#N)=C(N)N(c3ccc(Br)cc3)C3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C28H31BrN4O/c1-5-32(6-2)20-11-7-18(8-12-20)25-22(17-30)27(31)33(21-13-9-19(29)10-14-21)23-15-28(3,4)16-24(34)26(23)25/h7-14,25H,5-6,15-16,31H2,1-4H3
InChIKeyRWBMUUUIKSYBGN-UHFFFAOYSA-N
MW519.49 g/mol
LogP6.24
Rot. Bonds5

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

2-amino-1-(4-bromophenyl)-4-[4-(diethylamino)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 2845061) has the molecular formula C28H31BrN4O and a molecular weight of 519.49 g/mol. Its IUPAC name is 2-amino-1-(4-bromophenyl)-4-[4-(diethylamino)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-(4-bromophenyl)-4-[4-(diethylamino)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID2845061
Molecular FormulaC28H31BrN4O
Molecular Weight519.49 g/mol
Exact Mass518.17
IUPAC Name2-amino-1-(4-bromophenyl)-4-[4-(diethylamino)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCCN(CC)c1ccc(C2C(C#N)=C(N)N(c3ccc(Br)cc3)C3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C28H31BrN4O/c1-5-32(6-2)20-11-7-18(8-12-20)25-22(17-30)27(31)33(21-13-9-19(29)10-14-21)23-15-28(3,4)16-24(34)26(23)25/h7-14,25H,5-6,15-16,31H2,1-4H3
InChIKeyRWBMUUUIKSYBGN-UHFFFAOYSA-N
XLogP6.24
TPSA73.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.49
LogP ≤ 56.24
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]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The IUPAC name of 2-amino-1-(4-bromophenyl)-4-[4-(diethylamino)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 2845061) is 2-amino-1-(4-bromophenyl)-4-[4-(diethylamino)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-1-(4-bromophenyl)-4-[4-(diethylamino)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for 2-amino-1-(4-bromophenyl)-4-[4-(diethylamino)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is CCN(CC)c1ccc(C2C(C#N)=C(N)N(c3ccc(Br)cc3)C3=C2C(=O)CC(C)(C)C3)cc1.
What is the InChIKey of 2-amino-1-(4-bromophenyl)-4-[4-(diethylamino)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The InChIKey is RWBMUUUIKSYBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrN4O/c1-5-32(6-2)20-11-7-18(8-12-20)25-22(17-30)27(31)33(21-13-9-19(29)10-14-21)23-15-28(3,4)16-24(34)26(23)25/h7-14,25H,5-6,15-16,31H2,1-4H3.
What are the key properties of 2-amino-1-(4-bromophenyl)-4-[4-(diethylamino)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
2-amino-1-(4-bromophenyl)-4-[4-(diethylamino)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 519.49 g/mol, XLogP of 6.24, 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]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 2845061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).