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

C33H36N4O4 — CID 155566771

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

3-[(1R,2S)-1-(2,3-dihydro-1H-inden-4-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile (PubChem CID 155566771) has the molecular formula C33H36N4O4 and a molecular weight of 552.68 g/mol. Its IUPAC name is 3-[(1R,2S)-1-(2,3-dihydro-1H-inden-4-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile.

Molecular Properties

• Compound Name: 3-[(1R,2S)-1-(2,3-dihydro-1H-inden-4-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile
• PubChem CID: 155566771
• Molecular Formula: C33H36N4O4
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.27
• IUPAC Name: 3-[(1R,2S)-1-(2,3-dihydro-1H-inden-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)c2cccc3c2CCC3)cc(OC)n1
• InChI: InChI=1S/C33H36N4O4/c1-37(2)15-14-33(38,24-18-29(39-3)36-30(19-24)40-4)31(26-11-7-9-22-8-6-10-25(22)26)27-17-23-16-21(20-34)12-13-28(23)35-32(27)41-5/h7,9,11-13,16-19,31,38H,6,8,10,14-15H2,1-5H3/t31-,33-/m1/s1
• InChIKey: OUSVFSOUSSBDJX-ZQWAWDFXSA-N
• XLogP: 4.99
• TPSA: 100.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[(1R,2S)-1-(2,3-dihydro-1H-inden-4-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile (CID 155566771) is 3-[(1R,2S)-1-(2,3-dihydro-1H-inden-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-(2,3-dihydro-1H-inden-4-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile?

The canonical SMILES for 3-[(1R,2S)-1-(2,3-dihydro-1H-inden-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)c2cccc3c2CCC3)cc(OC)n1.

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

The InChIKey is OUSVFSOUSSBDJX-ZQWAWDFXSA-N. The full InChI is InChI=1S/C33H36N4O4/c1-37(2)15-14-33(38,24-18-29(39-3)36-30(19-24)40-4)31(26-11-7-9-22-8-6-10-25(22)26)27-17-23-16-21(20-34)12-13-28(23)35-32(27)41-5/h7,9,11-13,16-19,31,38H,6,8,10,14-15H2,1-5H3/t31-,33-/m1/s1.

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

3-[(1R,2S)-1-(2,3-dihydro-1H-inden-4-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile has a molecular weight of 552.68 g/mol, XLogP of 4.99, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,2S)-1-(2,3-dihydro-1H-inden-4-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile is sourced from PubChem (CID 155566771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).