[2-amino-3-bromo-5-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)phenyl]carbamic acid

C21H23BrN4O3 — CID 91246659

About [2-amino-3-bromo-5-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)phenyl]carbamic acid

[2-amino-3-bromo-5-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)phenyl]carbamic acid (PubChem CID 91246659) has the molecular formula C21H23BrN4O3 and a molecular weight of 459.34 g/mol. Its IUPAC name is [2-amino-3-bromo-5-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)phenyl]carbamic acid.

Molecular Properties

• Compound Name: [2-amino-3-bromo-5-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)phenyl]carbamic acid
• PubChem CID: 91246659
• Molecular Formula: C21H23BrN4O3
• Molecular Weight: 459.34 g/mol
• Exact Mass: 458.10
• IUPAC Name: [2-amino-3-bromo-5-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)phenyl]carbamic acid
• SMILES: CCCC1CC(=O)C2=C(C1)N=C(C)C(C#N)C2c1cc(Br)c(N)c(NC(=O)O)c1
• InChI: InChI=1S/C21H23BrN4O3/c1-3-4-11-5-15-19(17(27)6-11)18(13(9-23)10(2)25-15)12-7-14(22)20(24)16(8-12)26-21(28)29/h7-8,11,13,18,26H,3-6,24H2,1-2H3,(H,28,29)
• InChIKey: ULCWSSISCSZCFR-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 128.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.34
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-bromo-5-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)phenyl]carbamic acid?

The IUPAC name of [2-amino-3-bromo-5-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)phenyl]carbamic acid (CID 91246659) is [2-amino-3-bromo-5-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)phenyl]carbamic acid.

What is the SMILES notation for [2-amino-3-bromo-5-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)phenyl]carbamic acid?

The canonical SMILES for [2-amino-3-bromo-5-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)phenyl]carbamic acid is CCCC1CC(=O)C2=C(C1)N=C(C)C(C#N)C2c1cc(Br)c(N)c(NC(=O)O)c1.

What is the InChIKey of [2-amino-3-bromo-5-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)phenyl]carbamic acid?

The InChIKey is ULCWSSISCSZCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN4O3/c1-3-4-11-5-15-19(17(27)6-11)18(13(9-23)10(2)25-15)12-7-14(22)20(24)16(8-12)26-21(28)29/h7-8,11,13,18,26H,3-6,24H2,1-2H3,(H,28,29).

What are the key properties of [2-amino-3-bromo-5-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)phenyl]carbamic acid?

[2-amino-3-bromo-5-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)phenyl]carbamic acid has a molecular weight of 459.34 g/mol, XLogP of 4.85, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-bromo-5-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)phenyl]carbamic acid is sourced from PubChem (CID 91246659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).