4-(4-amino-3-bromo-5-ethoxyphenyl)-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile

About 4-(4-amino-3-bromo-5-ethoxyphenyl)-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile

4-(4-amino-3-bromo-5-ethoxyphenyl)-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile (PubChem CID 91497727) has the molecular formula C22H26BrN3O2 and a molecular weight of 444.37 g/mol. Its IUPAC name is 4-(4-amino-3-bromo-5-ethoxyphenyl)-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name	4-(4-amino-3-bromo-5-ethoxyphenyl)-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
PubChem CID	91497727
Molecular Formula	C22H26BrN3O2
Molecular Weight	444.37 g/mol
Exact Mass	443.12
IUPAC Name	4-(4-amino-3-bromo-5-ethoxyphenyl)-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
SMILES	CCCC1CC(=O)C2=C(C1)N=C(C)C(C#N)C2c1cc(Br)c(N)c(OCC)c1
InChI	InChI=1S/C22H26BrN3O2/c1-4-6-13-7-17-21(18(27)8-13)20(15(11-24)12(3)26-17)14-9-16(23)22(25)19(10-14)28-5-2/h9-10,13,15,20H,4-8,25H2,1-3H3
InChIKey	BNRSKNWXFNMGAY-UHFFFAOYSA-N
XLogP	5.16
TPSA	88.47 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.37
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-3-bromo-5-ethoxyphenyl)-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile?

The IUPAC name of 4-(4-amino-3-bromo-5-ethoxyphenyl)-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile (CID 91497727) is 4-(4-amino-3-bromo-5-ethoxyphenyl)-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile.

What is the SMILES notation for 4-(4-amino-3-bromo-5-ethoxyphenyl)-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile?

The canonical SMILES for 4-(4-amino-3-bromo-5-ethoxyphenyl)-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile is CCCC1CC(=O)C2=C(C1)N=C(C)C(C#N)C2c1cc(Br)c(N)c(OCC)c1.

What is the InChIKey of 4-(4-amino-3-bromo-5-ethoxyphenyl)-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile?

The InChIKey is BNRSKNWXFNMGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O2/c1-4-6-13-7-17-21(18(27)8-13)20(15(11-24)12(3)26-17)14-9-16(23)22(25)19(10-14)28-5-2/h9-10,13,15,20H,4-8,25H2,1-3H3.

What are the key properties of 4-(4-amino-3-bromo-5-ethoxyphenyl)-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile?

4-(4-amino-3-bromo-5-ethoxyphenyl)-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile has a molecular weight of 444.37 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-amino-3-bromo-5-ethoxyphenyl)-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile is sourced from PubChem (CID 91497727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).