(2S)-2-[1-[(dimethylamino)methyl]-2-hydroxy-8-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2,4-dihydroxybutanoic acid

C23H25N3O6 — CID 169447232

About (2S)-2-[1-[(dimethylamino)methyl]-2-hydroxy-8-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2,4-dihydroxybutanoic acid

(2S)-2-[1-[(dimethylamino)methyl]-2-hydroxy-8-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2,4-dihydroxybutanoic acid (PubChem CID 169447232) has the molecular formula C23H25N3O6 and a molecular weight of 439.47 g/mol. Its IUPAC name is (2S)-2-[1-[(dimethylamino)methyl]-2-hydroxy-8-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2,4-dihydroxybutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[1-[(dimethylamino)methyl]-2-hydroxy-8-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2,4-dihydroxybutanoic acid
• PubChem CID: 169447232
• Molecular Formula: C23H25N3O6
• Molecular Weight: 439.47 g/mol
• Exact Mass: 439.17
• IUPAC Name: (2S)-2-[1-[(dimethylamino)methyl]-2-hydroxy-8-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2,4-dihydroxybutanoic acid
• SMILES: Cc1c([C@@](O)(CCO)C(=O)O)cc2n(c1=O)Cc1cc3c(CN(C)C)c(O)ccc3nc1-2
• InChI: InChI=1S/C23H25N3O6/c1-12-16(23(32,6-7-27)22(30)31)9-18-20-13(10-26(18)21(12)29)8-14-15(11-25(2)3)19(28)5-4-17(14)24-20/h4-5,8-9,27-28,32H,6-7,10-11H2,1-3H3,(H,30,31)/t23-/m0/s1
• InChIKey: AGVFLNYEGFMRRW-QHCPKHFHSA-N
• XLogP: 1.16
• TPSA: 136.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.47
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-[(dimethylamino)methyl]-2-hydroxy-8-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2,4-dihydroxybutanoic acid?

The IUPAC name of (2S)-2-[1-[(dimethylamino)methyl]-2-hydroxy-8-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2,4-dihydroxybutanoic acid (CID 169447232) is (2S)-2-[1-[(dimethylamino)methyl]-2-hydroxy-8-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2,4-dihydroxybutanoic acid.

What is the SMILES notation for (2S)-2-[1-[(dimethylamino)methyl]-2-hydroxy-8-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2,4-dihydroxybutanoic acid?

The canonical SMILES for (2S)-2-[1-[(dimethylamino)methyl]-2-hydroxy-8-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2,4-dihydroxybutanoic acid is Cc1c([C@@](O)(CCO)C(=O)O)cc2n(c1=O)Cc1cc3c(CN(C)C)c(O)ccc3nc1-2.

What is the InChIKey of (2S)-2-[1-[(dimethylamino)methyl]-2-hydroxy-8-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2,4-dihydroxybutanoic acid?

The InChIKey is AGVFLNYEGFMRRW-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H25N3O6/c1-12-16(23(32,6-7-27)22(30)31)9-18-20-13(10-26(18)21(12)29)8-14-15(11-25(2)3)19(28)5-4-17(14)24-20/h4-5,8-9,27-28,32H,6-7,10-11H2,1-3H3,(H,30,31)/t23-/m0/s1.

What are the key properties of (2S)-2-[1-[(dimethylamino)methyl]-2-hydroxy-8-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2,4-dihydroxybutanoic acid?

(2S)-2-[1-[(dimethylamino)methyl]-2-hydroxy-8-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2,4-dihydroxybutanoic acid has a molecular weight of 439.47 g/mol, XLogP of 1.16, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[1-[(dimethylamino)methyl]-2-hydroxy-8-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2,4-dihydroxybutanoic acid is sourced from PubChem (CID 169447232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).