(4S)-2-amino-4-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C25H23BrClN3O3 — CID 126146085

About (4S)-2-amino-4-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

(4S)-2-amino-4-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 126146085) has the molecular formula C25H23BrClN3O3 and a molecular weight of 528.83 g/mol. Its IUPAC name is (4S)-2-amino-4-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: (4S)-2-amino-4-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• PubChem CID: 126146085
• Molecular Formula: C25H23BrClN3O3
• Molecular Weight: 528.83 g/mol
• Exact Mass: 527.06
• IUPAC Name: (4S)-2-amino-4-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• SMILES: COc1cc([C@H]2C(C#N)=C(N)N(C)C3=C2C(=O)CCC3)c(Br)cc1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C25H23BrClN3O3/c1-30-19-4-3-5-20(31)24(19)23(17(12-28)25(30)29)16-10-21(32-2)22(11-18(16)26)33-13-14-6-8-15(27)9-7-14/h6-11,23H,3-5,13,29H2,1-2H3/t23-/m0/s1
• InChIKey: CAFAQDKNOBQSFC-QHCPKHFHSA-N
• XLogP: 5.42
• TPSA: 88.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.83
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The IUPAC name of (4S)-2-amino-4-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 126146085) is (4S)-2-amino-4-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

What is the SMILES notation for (4S)-2-amino-4-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The canonical SMILES for (4S)-2-amino-4-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is COc1cc([C@H]2C(C#N)=C(N)N(C)C3=C2C(=O)CCC3)c(Br)cc1OCc1ccc(Cl)cc1.

What is the InChIKey of (4S)-2-amino-4-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The InChIKey is CAFAQDKNOBQSFC-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H23BrClN3O3/c1-30-19-4-3-5-20(31)24(19)23(17(12-28)25(30)29)16-10-21(32-2)22(11-18(16)26)33-13-14-6-8-15(27)9-7-14/h6-11,23H,3-5,13,29H2,1-2H3/t23-/m0/s1.

What are the key properties of (4S)-2-amino-4-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

(4S)-2-amino-4-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 528.83 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-amino-4-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 126146085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).