(4S)-2-amino-4-[2-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

C30H31BrN4O4 — CID 126131002

About (4S)-2-amino-4-[2-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

(4S)-2-amino-4-[2-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 126131002) has the molecular formula C30H31BrN4O4 and a molecular weight of 591.51 g/mol. Its IUPAC name is (4S)-2-amino-4-[2-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: (4S)-2-amino-4-[2-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• PubChem CID: 126131002
• Molecular Formula: C30H31BrN4O4
• Molecular Weight: 591.51 g/mol
• Exact Mass: 590.15
• IUPAC Name: (4S)-2-amino-4-[2-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• SMILES: COCCN1C(N)=C(C#N)[C@H](c2cc(OC)c(OCc3ccccc3C#N)cc2Br)C2=C1CC(C)(C)CC2=O
• InChI: InChI=1S/C30H31BrN4O4/c1-30(2)13-23-28(24(36)14-30)27(21(16-33)29(34)35(23)9-10-37-3)20-11-25(38-4)26(12-22(20)31)39-17-19-8-6-5-7-18(19)15-32/h5-8,11-12,27H,9-10,13-14,17,34H2,1-4H3/t27-/m0/s1
• InChIKey: LIGSZGWDEMXOGM-MHZLTWQESA-N
• XLogP: 5.29
• TPSA: 121.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.51
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-[2-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The IUPAC name of (4S)-2-amino-4-[2-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 126131002) is (4S)-2-amino-4-[2-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

What is the SMILES notation for (4S)-2-amino-4-[2-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The canonical SMILES for (4S)-2-amino-4-[2-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is COCCN1C(N)=C(C#N)[C@H](c2cc(OC)c(OCc3ccccc3C#N)cc2Br)C2=C1CC(C)(C)CC2=O.

What is the InChIKey of (4S)-2-amino-4-[2-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The InChIKey is LIGSZGWDEMXOGM-MHZLTWQESA-N. The full InChI is InChI=1S/C30H31BrN4O4/c1-30(2)13-23-28(24(36)14-30)27(21(16-33)29(34)35(23)9-10-37-3)20-11-25(38-4)26(12-22(20)31)39-17-19-8-6-5-7-18(19)15-32/h5-8,11-12,27H,9-10,13-14,17,34H2,1-4H3/t27-/m0/s1.

What are the key properties of (4S)-2-amino-4-[2-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

(4S)-2-amino-4-[2-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 591.51 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-amino-4-[2-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 126131002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).