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

C33H37FN4O3 — CID 155923877

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

3-[(1S,2S)-2-(2,6-diethyl-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile (PubChem CID 155923877) has the molecular formula C33H37FN4O3 and a molecular weight of 556.68 g/mol. Its IUPAC name is 3-[(1S,2S)-2-(2,6-diethyl-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile.

Molecular Properties

• Compound Name: 3-[(1S,2S)-2-(2,6-diethyl-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile
• PubChem CID: 155923877
• Molecular Formula: C33H37FN4O3
• Molecular Weight: 556.68 g/mol
• Exact Mass: 556.28
• IUPAC Name: 3-[(1S,2S)-2-(2,6-diethyl-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile
• SMILES: CCc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(C#N)ccc3nc2OC)c2cccc(OC)c2F)cc(CC)n1
• InChI: InChI=1S/C33H37FN4O3/c1-7-24-18-23(19-25(8-2)36-24)33(39,14-15-38(3)4)30(26-10-9-11-29(40-5)31(26)34)27-17-22-16-21(20-35)12-13-28(22)37-32(27)41-6/h9-13,16-19,30,39H,7-8,14-15H2,1-6H3/t30-,33-/m1/s1
• InChIKey: UJEMOGRGXLFKSS-LXANVCGNSA-N
• XLogP: 5.75
• TPSA: 91.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.68
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[(1S,2S)-2-(2,6-diethyl-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile (CID 155923877) is 3-[(1S,2S)-2-(2,6-diethyl-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile.

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

The canonical SMILES for 3-[(1S,2S)-2-(2,6-diethyl-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile is CCc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(C#N)ccc3nc2OC)c2cccc(OC)c2F)cc(CC)n1.

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

The InChIKey is UJEMOGRGXLFKSS-LXANVCGNSA-N. The full InChI is InChI=1S/C33H37FN4O3/c1-7-24-18-23(19-25(8-2)36-24)33(39,14-15-38(3)4)30(26-10-9-11-29(40-5)31(26)34)27-17-22-16-21(20-35)12-13-28(22)37-32(27)41-6/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-diethyl-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile?

3-[(1S,2S)-2-(2,6-diethyl-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile has a molecular weight of 556.68 g/mol, XLogP of 5.75, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,2S)-2-(2,6-diethyl-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile is sourced from PubChem (CID 155923877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).