3-[(1S,2S)-2-(2,6-diethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methylphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile

C33H37FN4O4 — CID 155557133

About 3-[(1S,2S)-2-(2,6-diethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methylphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile

3-[(1S,2S)-2-(2,6-diethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methylphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile (PubChem CID 155557133) has the molecular formula C33H37FN4O4 and a molecular weight of 572.68 g/mol. Its IUPAC name is 3-[(1S,2S)-2-(2,6-diethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methylphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile.

Molecular Properties

• Compound Name: 3-[(1S,2S)-2-(2,6-diethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methylphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile
• PubChem CID: 155557133
• Molecular Formula: C33H37FN4O4
• Molecular Weight: 572.68 g/mol
• Exact Mass: 572.28
• IUPAC Name: 3-[(1S,2S)-2-(2,6-diethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methylphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile
• SMILES: CCOc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(C#N)ccc3nc2OC)c2cccc(C)c2F)cc(OCC)n1
• InChI: InChI=1S/C33H37FN4O4/c1-7-41-28-18-24(19-29(37-28)42-8-2)33(39,14-15-38(4)5)30(25-11-9-10-21(3)31(25)34)26-17-23-16-22(20-35)12-13-27(23)36-32(26)40-6/h9-13,16-19,30,39H,7-8,14-15H2,1-6H3/t30-,33-/m1/s1
• InChIKey: UAKDALLSIUNYNA-LXANVCGNSA-N
• XLogP: 5.73
• TPSA: 100.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.68
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-2-(2,6-diethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methylphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile?

The IUPAC name of 3-[(1S,2S)-2-(2,6-diethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methylphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile (CID 155557133) is 3-[(1S,2S)-2-(2,6-diethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methylphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile.

What is the SMILES notation for 3-[(1S,2S)-2-(2,6-diethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methylphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile?

The canonical SMILES for 3-[(1S,2S)-2-(2,6-diethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methylphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile is CCOc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(C#N)ccc3nc2OC)c2cccc(C)c2F)cc(OCC)n1.

What is the InChIKey of 3-[(1S,2S)-2-(2,6-diethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methylphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile?

The InChIKey is UAKDALLSIUNYNA-LXANVCGNSA-N. The full InChI is InChI=1S/C33H37FN4O4/c1-7-41-28-18-24(19-29(37-28)42-8-2)33(39,14-15-38(4)5)30(25-11-9-10-21(3)31(25)34)26-17-23-16-22(20-35)12-13-27(23)36-32(26)40-6/h9-13,16-19,30,39H,7-8,14-15H2,1-6H3/t30-,33-/m1/s1.

What are the key properties of 3-[(1S,2S)-2-(2,6-diethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methylphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile?

3-[(1S,2S)-2-(2,6-diethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methylphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile has a molecular weight of 572.68 g/mol, XLogP of 5.73, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,2S)-2-(2,6-diethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methylphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile is sourced from PubChem (CID 155557133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).