(4R)-2-amino-4-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

C28H27Br2Cl2N3O3 — CID 126143252

About (4R)-2-amino-4-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

(4R)-2-amino-4-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 126143252) has the molecular formula C28H27Br2Cl2N3O3 and a molecular weight of 684.26 g/mol. Its IUPAC name is (4R)-2-amino-4-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: (4R)-2-amino-4-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• PubChem CID: 126143252
• Molecular Formula: C28H27Br2Cl2N3O3
• Molecular Weight: 684.26 g/mol
• Exact Mass: 680.98
• IUPAC Name: (4R)-2-amino-4-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• SMILES: COCCN1C(N)=C(C#N)[C@@H](c2cc(Br)c(OCc3ccc(Cl)cc3Cl)c(Br)c2)C2=C1CC(C)(C)CC2=O
• InChI: InChI=1S/C28H27Br2Cl2N3O3/c1-28(2)11-22-25(23(36)12-28)24(18(13-33)27(34)35(22)6-7-37-3)16-8-19(29)26(20(30)9-16)38-14-15-4-5-17(31)10-21(15)32/h4-5,8-10,24H,6-7,11-12,14,34H2,1-3H3/t24-/m1/s1
• InChIKey: VSQCXMONGFRBMD-XMMPIXPASA-N
• XLogP: 7.48
• TPSA: 88.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.26
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The IUPAC name of (4R)-2-amino-4-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 126143252) is (4R)-2-amino-4-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

What is the SMILES notation for (4R)-2-amino-4-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The canonical SMILES for (4R)-2-amino-4-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is COCCN1C(N)=C(C#N)[C@@H](c2cc(Br)c(OCc3ccc(Cl)cc3Cl)c(Br)c2)C2=C1CC(C)(C)CC2=O.

What is the InChIKey of (4R)-2-amino-4-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The InChIKey is VSQCXMONGFRBMD-XMMPIXPASA-N. The full InChI is InChI=1S/C28H27Br2Cl2N3O3/c1-28(2)11-22-25(23(36)12-28)24(18(13-33)27(34)35(22)6-7-37-3)16-8-19(29)26(20(30)9-16)38-14-15-4-5-17(31)10-21(15)32/h4-5,8-10,24H,6-7,11-12,14,34H2,1-3H3/t24-/m1/s1.

What are the key properties of (4R)-2-amino-4-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

(4R)-2-amino-4-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 684.26 g/mol, XLogP of 7.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-2-amino-4-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 126143252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).