[7-[(2S)-1-[2-(dimethylamino)ethylamino]-2-hydroxy-1-oxobutan-2-yl]-12-ethyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl 3-chlorobenzoate

C33H35ClN4O5 — CID 11758326

About [7-[(2S)-1-[2-(dimethylamino)ethylamino]-2-hydroxy-1-oxobutan-2-yl]-12-ethyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl 3-chlorobenzoate

[7-[(2S)-1-[2-(dimethylamino)ethylamino]-2-hydroxy-1-oxobutan-2-yl]-12-ethyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl 3-chlorobenzoate (PubChem CID 11758326) has the molecular formula C33H35ClN4O5 and a molecular weight of 603.12 g/mol. Its IUPAC name is [7-[(2S)-1-[2-(dimethylamino)ethylamino]-2-hydroxy-1-oxobutan-2-yl]-12-ethyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl 3-chlorobenzoate.

Molecular Properties

• Compound Name: [7-[(2S)-1-[2-(dimethylamino)ethylamino]-2-hydroxy-1-oxobutan-2-yl]-12-ethyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl 3-chlorobenzoate
• PubChem CID: 11758326
• Molecular Formula: C33H35ClN4O5
• Molecular Weight: 603.12 g/mol
• Exact Mass: 602.23
• IUPAC Name: [7-[(2S)-1-[2-(dimethylamino)ethylamino]-2-hydroxy-1-oxobutan-2-yl]-12-ethyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl 3-chlorobenzoate
• SMILES: CCc1c2c(nc3ccccc13)-c1cc([C@@](O)(CC)C(=O)NCCN(C)C)c(COC(=O)c3cccc(Cl)c3)c(=O)n1C2
• InChI: InChI=1S/C33H35ClN4O5/c1-5-22-23-12-7-8-13-27(23)36-29-24(22)18-38-28(29)17-26(33(42,6-2)32(41)35-14-15-37(3)4)25(30(38)39)19-43-31(40)20-10-9-11-21(34)16-20/h7-13,16-17,42H,5-6,14-15,18-19H2,1-4H3,(H,35,41)/t33-/m0/s1
• InChIKey: APDCSZMPOSQXMT-XIFFEERXSA-N
• XLogP: 4.27
• TPSA: 113.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.12
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-[(2S)-1-[2-(dimethylamino)ethylamino]-2-hydroxy-1-oxobutan-2-yl]-12-ethyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl 3-chlorobenzoate?

The IUPAC name of [7-[(2S)-1-[2-(dimethylamino)ethylamino]-2-hydroxy-1-oxobutan-2-yl]-12-ethyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl 3-chlorobenzoate (CID 11758326) is [7-[(2S)-1-[2-(dimethylamino)ethylamino]-2-hydroxy-1-oxobutan-2-yl]-12-ethyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl 3-chlorobenzoate.

What is the SMILES notation for [7-[(2S)-1-[2-(dimethylamino)ethylamino]-2-hydroxy-1-oxobutan-2-yl]-12-ethyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl 3-chlorobenzoate?

The canonical SMILES for [7-[(2S)-1-[2-(dimethylamino)ethylamino]-2-hydroxy-1-oxobutan-2-yl]-12-ethyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl 3-chlorobenzoate is CCc1c2c(nc3ccccc13)-c1cc([C@@](O)(CC)C(=O)NCCN(C)C)c(COC(=O)c3cccc(Cl)c3)c(=O)n1C2.

What is the InChIKey of [7-[(2S)-1-[2-(dimethylamino)ethylamino]-2-hydroxy-1-oxobutan-2-yl]-12-ethyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl 3-chlorobenzoate?

The InChIKey is APDCSZMPOSQXMT-XIFFEERXSA-N. The full InChI is InChI=1S/C33H35ClN4O5/c1-5-22-23-12-7-8-13-27(23)36-29-24(22)18-38-28(29)17-26(33(42,6-2)32(41)35-14-15-37(3)4)25(30(38)39)19-43-31(40)20-10-9-11-21(34)16-20/h7-13,16-17,42H,5-6,14-15,18-19H2,1-4H3,(H,35,41)/t33-/m0/s1.

What are the key properties of [7-[(2S)-1-[2-(dimethylamino)ethylamino]-2-hydroxy-1-oxobutan-2-yl]-12-ethyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl 3-chlorobenzoate?

[7-[(2S)-1-[2-(dimethylamino)ethylamino]-2-hydroxy-1-oxobutan-2-yl]-12-ethyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl 3-chlorobenzoate has a molecular weight of 603.12 g/mol, XLogP of 4.27, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[(2S)-1-[2-(dimethylamino)ethylamino]-2-hydroxy-1-oxobutan-2-yl]-12-ethyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl 3-chlorobenzoate is sourced from PubChem (CID 11758326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).