3-[(1R,2S)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-ethoxy-6-propan-2-yloxy-4-pyridinyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile

C34H41N5O6 — CID 155555080

About 3-[(1R,2S)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-ethoxy-6-propan-2-yloxy-4-pyridinyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile

3-[(1R,2S)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-ethoxy-6-propan-2-yloxy-4-pyridinyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile (PubChem CID 155555080) has the molecular formula C34H41N5O6 and a molecular weight of 615.73 g/mol. Its IUPAC name is 3-[(1R,2S)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-ethoxy-6-propan-2-yloxy-4-pyridinyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile.

Molecular Properties

• Compound Name: 3-[(1R,2S)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-ethoxy-6-propan-2-yloxy-4-pyridinyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile
• PubChem CID: 155555080
• Molecular Formula: C34H41N5O6
• Molecular Weight: 615.73 g/mol
• Exact Mass: 615.31
• IUPAC Name: 3-[(1R,2S)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-ethoxy-6-propan-2-yloxy-4-pyridinyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile
• SMILES: CCOc1cc([C@H](c2cc3cc(C#N)ccc3nc2OC)[C@@](O)(CCN(C)C)c2cc(OC)nc(OC)c2)cc(OC(C)C)n1
• InChI: InChI=1S/C34H41N5O6/c1-9-44-30-16-24(17-31(38-30)45-21(2)3)32(26-15-23-14-22(20-35)10-11-27(23)36-33(26)43-8)34(40,12-13-39(4)5)25-18-28(41-6)37-29(19-25)42-7/h10-11,14-19,21,32,40H,9,12-13H2,1-8H3/t32-,34-/m1/s1
• InChIKey: FUQGJFGOOZVTKH-ZFEZZJPFSA-N
• XLogP: 5.08
• TPSA: 132.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	615.73
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-ethoxy-6-propan-2-yloxy-4-pyridinyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile?

The IUPAC name of 3-[(1R,2S)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-ethoxy-6-propan-2-yloxy-4-pyridinyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile (CID 155555080) is 3-[(1R,2S)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-ethoxy-6-propan-2-yloxy-4-pyridinyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile.

What is the SMILES notation for 3-[(1R,2S)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-ethoxy-6-propan-2-yloxy-4-pyridinyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile?

The canonical SMILES for 3-[(1R,2S)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-ethoxy-6-propan-2-yloxy-4-pyridinyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile is CCOc1cc([C@H](c2cc3cc(C#N)ccc3nc2OC)[C@@](O)(CCN(C)C)c2cc(OC)nc(OC)c2)cc(OC(C)C)n1.

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

The InChIKey is FUQGJFGOOZVTKH-ZFEZZJPFSA-N. The full InChI is InChI=1S/C34H41N5O6/c1-9-44-30-16-24(17-31(38-30)45-21(2)3)32(26-15-23-14-22(20-35)10-11-27(23)36-33(26)43-8)34(40,12-13-39(4)5)25-18-28(41-6)37-29(19-25)42-7/h10-11,14-19,21,32,40H,9,12-13H2,1-8H3/t32-,34-/m1/s1.

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

3-[(1R,2S)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-ethoxy-6-propan-2-yloxy-4-pyridinyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile has a molecular weight of 615.73 g/mol, XLogP of 5.08, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,2S)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-ethoxy-6-propan-2-yloxy-4-pyridinyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile is sourced from PubChem (CID 155555080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).