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

C31H33FN4O5 — CID 155541342

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

3-[(1S,2S)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile (PubChem CID 155541342) has the molecular formula C31H33FN4O5 and a molecular weight of 560.63 g/mol. Its IUPAC name is 3-[(1S,2S)-2-(2,6-dimethoxy-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-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile
• PubChem CID: 155541342
• Molecular Formula: C31H33FN4O5
• Molecular Weight: 560.63 g/mol
• Exact Mass: 560.24
• IUPAC Name: 3-[(1S,2S)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile
• SMILES: COc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(C#N)ccc3nc2OC)c2cccc(OC)c2F)cc(OC)n1
• InChI: InChI=1S/C31H33FN4O5/c1-36(2)13-12-31(37,21-16-26(39-4)35-27(17-21)40-5)28(22-8-7-9-25(38-3)29(22)32)23-15-20-14-19(18-33)10-11-24(20)34-30(23)41-6/h7-11,14-17,28,37H,12-13H2,1-6H3/t28-,31-/m1/s1
• InChIKey: IMWSNULFZGUUDL-GRKNLSHJSA-N
• XLogP: 4.65
• TPSA: 109.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.63
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-2-(2,6-dimethoxy-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-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile (CID 155541342) is 3-[(1S,2S)-2-(2,6-dimethoxy-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-dimethoxy-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-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile is COc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(C#N)ccc3nc2OC)c2cccc(OC)c2F)cc(OC)n1.

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

The InChIKey is IMWSNULFZGUUDL-GRKNLSHJSA-N. The full InChI is InChI=1S/C31H33FN4O5/c1-36(2)13-12-31(37,21-16-26(39-4)35-27(17-21)40-5)28(22-8-7-9-25(38-3)29(22)32)23-15-20-14-19(18-33)10-11-24(20)34-30(23)41-6/h7-11,14-17,28,37H,12-13H2,1-6H3/t28-,31-/m1/s1.

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

3-[(1S,2S)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile has a molecular weight of 560.63 g/mol, XLogP of 4.65, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,2S)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile is sourced from PubChem (CID 155541342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).