[7-[(2R)-1-cyano-2-hydroxybutan-2-yl]-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl acetate;ethane

C25H27N3O4 — CID 142026327

About [7-[(2R)-1-cyano-2-hydroxybutan-2-yl]-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl acetate;ethane

[7-[(2R)-1-cyano-2-hydroxybutan-2-yl]-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl acetate;ethane (PubChem CID 142026327) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is [7-[(2R)-1-cyano-2-hydroxybutan-2-yl]-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl acetate;ethane.

Molecular Properties

• Compound Name: [7-[(2R)-1-cyano-2-hydroxybutan-2-yl]-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl acetate;ethane
• PubChem CID: 142026327
• Molecular Formula: C25H27N3O4
• Molecular Weight: 433.51 g/mol
• Exact Mass: 433.20
• IUPAC Name: [7-[(2R)-1-cyano-2-hydroxybutan-2-yl]-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl acetate;ethane
• SMILES: CC.CC[C@@](O)(CC#N)c1cc2n(c(=O)c1COC(C)=O)Cc1cc3ccccc3nc1-2
• InChI: InChI=1S/C23H21N3O4.C2H6/c1-3-23(29,8-9-24)18-11-20-21-16(10-15-6-4-5-7-19(15)25-21)12-26(20)22(28)17(18)13-30-14(2)27;1-2/h4-7,10-11,29H,3,8,12-13H2,1-2H3;1-2H3/t23-;/m1./s1
• InChIKey: MDEQYINFQFSTFX-GNAFDRTKSA-N
• XLogP: 4.03
• TPSA: 105.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.51
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [7-[(2R)-1-cyano-2-hydroxybutan-2-yl]-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl acetate;ethane?

The IUPAC name of [7-[(2R)-1-cyano-2-hydroxybutan-2-yl]-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl acetate;ethane (CID 142026327) is [7-[(2R)-1-cyano-2-hydroxybutan-2-yl]-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl acetate;ethane.

What is the SMILES notation for [7-[(2R)-1-cyano-2-hydroxybutan-2-yl]-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl acetate;ethane?

The canonical SMILES for [7-[(2R)-1-cyano-2-hydroxybutan-2-yl]-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl acetate;ethane is CC.CC[C@@](O)(CC#N)c1cc2n(c(=O)c1COC(C)=O)Cc1cc3ccccc3nc1-2.

What is the InChIKey of [7-[(2R)-1-cyano-2-hydroxybutan-2-yl]-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl acetate;ethane?

The InChIKey is MDEQYINFQFSTFX-GNAFDRTKSA-N. The full InChI is InChI=1S/C23H21N3O4.C2H6/c1-3-23(29,8-9-24)18-11-20-21-16(10-15-6-4-5-7-19(15)25-21)12-26(20)22(28)17(18)13-30-14(2)27;1-2/h4-7,10-11,29H,3,8,12-13H2,1-2H3;1-2H3/t23-;/m1./s1.

What are the key properties of [7-[(2R)-1-cyano-2-hydroxybutan-2-yl]-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl acetate;ethane?

[7-[(2R)-1-cyano-2-hydroxybutan-2-yl]-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl acetate;ethane has a molecular weight of 433.51 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[(2R)-1-cyano-2-hydroxybutan-2-yl]-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl acetate;ethane is sourced from PubChem (CID 142026327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).