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

C31H37N3O4 — CID 126134181

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

(4R)-2-amino-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 126134181) has the molecular formula C31H37N3O4 and a molecular weight of 515.65 g/mol. Its IUPAC name is (4R)-2-amino-4-[3-ethoxy-4-[(4-methylphenyl)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-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• PubChem CID: 126134181
• Molecular Formula: C31H37N3O4
• Molecular Weight: 515.65 g/mol
• Exact Mass: 515.28
• IUPAC Name: (4R)-2-amino-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• SMILES: CCOc1cc([C@@H]2C(C#N)=C(N)N(CCOC)C3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccc(C)cc1
• InChI: InChI=1S/C31H37N3O4/c1-6-37-27-15-22(11-12-26(27)38-19-21-9-7-20(2)8-10-21)28-23(18-32)30(33)34(13-14-36-5)24-16-31(3,4)17-25(35)29(24)28/h7-12,15,28H,6,13-14,16-17,19,33H2,1-5H3/t28-/m1/s1
• InChIKey: HYHXNWJGEPPZEU-MUUNZHRXSA-N
• XLogP: 5.36
• TPSA: 97.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.65
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-[3-ethoxy-4-[(4-methylphenyl)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-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 126134181) is (4R)-2-amino-4-[3-ethoxy-4-[(4-methylphenyl)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-ethoxy-4-[(4-methylphenyl)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-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is CCOc1cc([C@@H]2C(C#N)=C(N)N(CCOC)C3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccc(C)cc1.

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

The InChIKey is HYHXNWJGEPPZEU-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H37N3O4/c1-6-37-27-15-22(11-12-26(27)38-19-21-9-7-20(2)8-10-21)28-23(18-32)30(33)34(13-14-36-5)24-16-31(3,4)17-25(35)29(24)28/h7-12,15,28H,6,13-14,16-17,19,33H2,1-5H3/t28-/m1/s1.

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

(4R)-2-amino-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 515.65 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-2-amino-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 126134181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).