5-[(4R)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyrrole-3-carbonitrile

C17H17N3O4 — CID 124608338

About 5-[(4R)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyrrole-3-carbonitrile

5-[(4R)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyrrole-3-carbonitrile (PubChem CID 124608338) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is 5-[(4R)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyrrole-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[(4R)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyrrole-3-carbonitrile
• PubChem CID: 124608338
• Molecular Formula: C17H17N3O4
• Molecular Weight: 327.34 g/mol
• Exact Mass: 327.12
• IUPAC Name: 5-[(4R)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyrrole-3-carbonitrile
• SMILES: COc1ccc(OC)c2c1CN(C(=O)c1cc(C#N)c[nH]1)C[C@@H]2O
• InChI: InChI=1S/C17H17N3O4/c1-23-14-3-4-15(24-2)16-11(14)8-20(9-13(16)21)17(22)12-5-10(6-18)7-19-12/h3-5,7,13,19,21H,8-9H2,1-2H3/t13-/m0/s1
• InChIKey: JJWWRBKWYOXPJM-ZDUSSCGKSA-N
• XLogP: 1.59
• TPSA: 98.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	327.34
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(4R)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyrrole-3-carbonitrile?

The IUPAC name of 5-[(4R)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyrrole-3-carbonitrile (CID 124608338) is 5-[(4R)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyrrole-3-carbonitrile.

What is the SMILES notation for 5-[(4R)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyrrole-3-carbonitrile?

The canonical SMILES for 5-[(4R)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyrrole-3-carbonitrile is COc1ccc(OC)c2c1CN(C(=O)c1cc(C#N)c[nH]1)C[C@@H]2O.

What is the InChIKey of 5-[(4R)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyrrole-3-carbonitrile?

The InChIKey is JJWWRBKWYOXPJM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-23-14-3-4-15(24-2)16-11(14)8-20(9-13(16)21)17(22)12-5-10(6-18)7-19-12/h3-5,7,13,19,21H,8-9H2,1-2H3/t13-/m0/s1.

What are the key properties of 5-[(4R)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyrrole-3-carbonitrile?

5-[(4R)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyrrole-3-carbonitrile has a molecular weight of 327.34 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4R)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 124608338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).