2,2,3,3,3-pentahydroxy-N-[(8R)-4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide

C22H25N3O7 — CID 170766305

About 2,2,3,3,3-pentahydroxy-N-[(8R)-4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide

2,2,3,3,3-pentahydroxy-N-[(8R)-4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide (PubChem CID 170766305) has the molecular formula C22H25N3O7 and a molecular weight of 443.46 g/mol. Its IUPAC name is 2,2,3,3,3-pentahydroxy-N-[(8R)-4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide.

Molecular Properties

• Compound Name: 2,2,3,3,3-pentahydroxy-N-[(8R)-4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide
• PubChem CID: 170766305
• Molecular Formula: C22H25N3O7
• Molecular Weight: 443.46 g/mol
• Exact Mass: 443.17
• IUPAC Name: 2,2,3,3,3-pentahydroxy-N-[(8R)-4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide
• SMILES: CN1C(=O)CCc2cc(-c3cncc4c3CCC[C@H]4NC(=O)C(O)(O)C(O)(O)O)ccc21
• InChI: InChI=1S/C22H25N3O7/c1-25-18-7-5-12(9-13(18)6-8-19(25)26)15-10-23-11-16-14(15)3-2-4-17(16)24-20(27)21(28,29)22(30,31)32/h5,7,9-11,17,28-32H,2-4,6,8H2,1H3,(H,24,27)/t17-/m1/s1
• InChIKey: PPPOZLUGAXECQC-QGZVFWFLSA-N
• XLogP: -0.54
• TPSA: 163.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.46
LogP ≤ 5	-0.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,3-pentahydroxy-N-[(8R)-4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide?

The IUPAC name of 2,2,3,3,3-pentahydroxy-N-[(8R)-4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide (CID 170766305) is 2,2,3,3,3-pentahydroxy-N-[(8R)-4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide.

What is the SMILES notation for 2,2,3,3,3-pentahydroxy-N-[(8R)-4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide?

The canonical SMILES for 2,2,3,3,3-pentahydroxy-N-[(8R)-4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide is CN1C(=O)CCc2cc(-c3cncc4c3CCC[C@H]4NC(=O)C(O)(O)C(O)(O)O)ccc21.

What is the InChIKey of 2,2,3,3,3-pentahydroxy-N-[(8R)-4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide?

The InChIKey is PPPOZLUGAXECQC-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H25N3O7/c1-25-18-7-5-12(9-13(18)6-8-19(25)26)15-10-23-11-16-14(15)3-2-4-17(16)24-20(27)21(28,29)22(30,31)32/h5,7,9-11,17,28-32H,2-4,6,8H2,1H3,(H,24,27)/t17-/m1/s1.

What are the key properties of 2,2,3,3,3-pentahydroxy-N-[(8R)-4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide?

2,2,3,3,3-pentahydroxy-N-[(8R)-4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide has a molecular weight of 443.46 g/mol, XLogP of -0.54, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,3,3,3-pentahydroxy-N-[(8R)-4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide is sourced from PubChem (CID 170766305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).