3-[(1R,2S)-2-(2,6-diethoxy-4-pyridinyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(dimethylamino)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile

C34H38N4O6 — CID 155543475

About 3-[(1R,2S)-2-(2,6-diethoxy-4-pyridinyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(dimethylamino)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile

3-[(1R,2S)-2-(2,6-diethoxy-4-pyridinyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(dimethylamino)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile (PubChem CID 155543475) has the molecular formula C34H38N4O6 and a molecular weight of 598.70 g/mol. Its IUPAC name is 3-[(1R,2S)-2-(2,6-diethoxy-4-pyridinyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(dimethylamino)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile.

Molecular Properties

• Compound Name: 3-[(1R,2S)-2-(2,6-diethoxy-4-pyridinyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(dimethylamino)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile
• PubChem CID: 155543475
• Molecular Formula: C34H38N4O6
• Molecular Weight: 598.70 g/mol
• Exact Mass: 598.28
• IUPAC Name: 3-[(1R,2S)-2-(2,6-diethoxy-4-pyridinyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(dimethylamino)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile
• SMILES: CCOc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(C#N)ccc3nc2OC)c2cccc3c2OCCO3)cc(OCC)n1
• InChI: InChI=1S/C34H38N4O6/c1-6-41-29-19-24(20-30(37-29)42-7-2)34(39,13-14-38(3)4)31(25-9-8-10-28-32(25)44-16-15-43-28)26-18-23-17-22(21-35)11-12-27(23)36-33(26)40-5/h8-12,17-20,31,39H,6-7,13-16H2,1-5H3/t31-,34-/m1/s1
• InChIKey: HSMMCCLKJYRQBT-QIKUIUABSA-N
• XLogP: 5.05
• TPSA: 119.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.70
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S)-2-(2,6-diethoxy-4-pyridinyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(dimethylamino)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile?

The IUPAC name of 3-[(1R,2S)-2-(2,6-diethoxy-4-pyridinyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(dimethylamino)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile (CID 155543475) is 3-[(1R,2S)-2-(2,6-diethoxy-4-pyridinyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(dimethylamino)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile.

What is the SMILES notation for 3-[(1R,2S)-2-(2,6-diethoxy-4-pyridinyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(dimethylamino)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile?

The canonical SMILES for 3-[(1R,2S)-2-(2,6-diethoxy-4-pyridinyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(dimethylamino)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile is CCOc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(C#N)ccc3nc2OC)c2cccc3c2OCCO3)cc(OCC)n1.

What is the InChIKey of 3-[(1R,2S)-2-(2,6-diethoxy-4-pyridinyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(dimethylamino)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile?

The InChIKey is HSMMCCLKJYRQBT-QIKUIUABSA-N. The full InChI is InChI=1S/C34H38N4O6/c1-6-41-29-19-24(20-30(37-29)42-7-2)34(39,13-14-38(3)4)31(25-9-8-10-28-32(25)44-16-15-43-28)26-18-23-17-22(21-35)11-12-27(23)36-33(26)40-5/h8-12,17-20,31,39H,6-7,13-16H2,1-5H3/t31-,34-/m1/s1.

What are the key properties of 3-[(1R,2S)-2-(2,6-diethoxy-4-pyridinyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(dimethylamino)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile?

3-[(1R,2S)-2-(2,6-diethoxy-4-pyridinyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(dimethylamino)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile has a molecular weight of 598.70 g/mol, XLogP of 5.05, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,2S)-2-(2,6-diethoxy-4-pyridinyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(dimethylamino)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile is sourced from PubChem (CID 155543475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).