3-[(1R,2S)-1-(1,3-benzodioxol-4-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile

C31H32N4O6 — CID 155552714

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

3-[(1R,2S)-1-(1,3-benzodioxol-4-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile (PubChem CID 155552714) has the molecular formula C31H32N4O6 and a molecular weight of 556.62 g/mol. Its IUPAC name is 3-[(1R,2S)-1-(1,3-benzodioxol-4-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile.

Molecular Properties

• Compound Name: 3-[(1R,2S)-1-(1,3-benzodioxol-4-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile
• PubChem CID: 155552714
• Molecular Formula: C31H32N4O6
• Molecular Weight: 556.62 g/mol
• Exact Mass: 556.23
• IUPAC Name: 3-[(1R,2S)-1-(1,3-benzodioxol-4-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile
• SMILES: COc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(C#N)ccc3nc2OC)c2cccc3c2OCO3)cc(OC)n1
• InChI: InChI=1S/C31H32N4O6/c1-35(2)12-11-31(36,21-15-26(37-3)34-27(16-21)38-4)28(22-7-6-8-25-29(22)41-18-40-25)23-14-20-13-19(17-32)9-10-24(20)33-30(23)39-5/h6-10,13-16,28,36H,11-12,18H2,1-5H3/t28-,31-/m1/s1
• InChIKey: IAYUABFKFAYITQ-GRKNLSHJSA-N
• XLogP: 4.23
• TPSA: 119.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.62
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-[(1R,2S)-1-(1,3-benzodioxol-4-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile (CID 155552714) is 3-[(1R,2S)-1-(1,3-benzodioxol-4-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile.

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

The canonical SMILES for 3-[(1R,2S)-1-(1,3-benzodioxol-4-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile is COc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(C#N)ccc3nc2OC)c2cccc3c2OCO3)cc(OC)n1.

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

The InChIKey is IAYUABFKFAYITQ-GRKNLSHJSA-N. The full InChI is InChI=1S/C31H32N4O6/c1-35(2)12-11-31(36,21-15-26(37-3)34-27(16-21)38-4)28(22-7-6-8-25-29(22)41-18-40-25)23-14-20-13-19(17-32)9-10-24(20)33-30(23)39-5/h6-10,13-16,28,36H,11-12,18H2,1-5H3/t28-,31-/m1/s1.

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

3-[(1R,2S)-1-(1,3-benzodioxol-4-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile has a molecular weight of 556.62 g/mol, XLogP of 4.23, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,2S)-1-(1,3-benzodioxol-4-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile is sourced from PubChem (CID 155552714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).