(2S)-2-[12-ethyl-8-(hydroxymethyl)-2-methoxy-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxy-N-(3-morpholin-4-ylpropyl)butanamide

C30H38N4O6 — CID 171345522

About (2S)-2-[12-ethyl-8-(hydroxymethyl)-2-methoxy-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxy-N-(3-morpholin-4-ylpropyl)butanamide

(2S)-2-[12-ethyl-8-(hydroxymethyl)-2-methoxy-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxy-N-(3-morpholin-4-ylpropyl)butanamide (PubChem CID 171345522) has the molecular formula C30H38N4O6 and a molecular weight of 550.66 g/mol. Its IUPAC name is (2S)-2-[12-ethyl-8-(hydroxymethyl)-2-methoxy-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxy-N-(3-morpholin-4-ylpropyl)butanamide.

Molecular Properties

• Compound Name: (2S)-2-[12-ethyl-8-(hydroxymethyl)-2-methoxy-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxy-N-(3-morpholin-4-ylpropyl)butanamide
• PubChem CID: 171345522
• Molecular Formula: C30H38N4O6
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.28
• IUPAC Name: (2S)-2-[12-ethyl-8-(hydroxymethyl)-2-methoxy-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxy-N-(3-morpholin-4-ylpropyl)butanamide
• SMILES: CCc1c2c(nc3ccc(OC)cc13)-c1cc([C@@](O)(CC)C(=O)NCCCN3CCOCC3)c(CO)c(=O)n1C2
• InChI: InChI=1S/C30H38N4O6/c1-4-20-21-15-19(39-3)7-8-25(21)32-27-22(20)17-34-26(27)16-24(23(18-35)28(34)36)30(38,5-2)29(37)31-9-6-10-33-11-13-40-14-12-33/h7-8,15-16,35,38H,4-6,9-14,17-18H2,1-3H3,(H,31,37)/t30-/m0/s1
• InChIKey: ZLYGNMMGHOGIAA-PMERELPUSA-N
• XLogP: 1.92
• TPSA: 126.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[12-ethyl-8-(hydroxymethyl)-2-methoxy-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxy-N-(3-morpholin-4-ylpropyl)butanamide?

The IUPAC name of (2S)-2-[12-ethyl-8-(hydroxymethyl)-2-methoxy-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxy-N-(3-morpholin-4-ylpropyl)butanamide (CID 171345522) is (2S)-2-[12-ethyl-8-(hydroxymethyl)-2-methoxy-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxy-N-(3-morpholin-4-ylpropyl)butanamide.

What is the SMILES notation for (2S)-2-[12-ethyl-8-(hydroxymethyl)-2-methoxy-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxy-N-(3-morpholin-4-ylpropyl)butanamide?

The canonical SMILES for (2S)-2-[12-ethyl-8-(hydroxymethyl)-2-methoxy-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxy-N-(3-morpholin-4-ylpropyl)butanamide is CCc1c2c(nc3ccc(OC)cc13)-c1cc([C@@](O)(CC)C(=O)NCCCN3CCOCC3)c(CO)c(=O)n1C2.

What is the InChIKey of (2S)-2-[12-ethyl-8-(hydroxymethyl)-2-methoxy-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxy-N-(3-morpholin-4-ylpropyl)butanamide?

The InChIKey is ZLYGNMMGHOGIAA-PMERELPUSA-N. The full InChI is InChI=1S/C30H38N4O6/c1-4-20-21-15-19(39-3)7-8-25(21)32-27-22(20)17-34-26(27)16-24(23(18-35)28(34)36)30(38,5-2)29(37)31-9-6-10-33-11-13-40-14-12-33/h7-8,15-16,35,38H,4-6,9-14,17-18H2,1-3H3,(H,31,37)/t30-/m0/s1.

What are the key properties of (2S)-2-[12-ethyl-8-(hydroxymethyl)-2-methoxy-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxy-N-(3-morpholin-4-ylpropyl)butanamide?

(2S)-2-[12-ethyl-8-(hydroxymethyl)-2-methoxy-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxy-N-(3-morpholin-4-ylpropyl)butanamide has a molecular weight of 550.66 g/mol, XLogP of 1.92, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[12-ethyl-8-(hydroxymethyl)-2-methoxy-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxy-N-(3-morpholin-4-ylpropyl)butanamide is sourced from PubChem (CID 171345522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).