acetyl acetate;1-(4-ethyl-3-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(4-ethyl-3-methoxyphenyl)-[1'-[(Z)-hydroxyiminomethyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone

C56H58N6O10 — CID 172935387

About acetyl acetate;1-(4-ethyl-3-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(4-ethyl-3-methoxyphenyl)-[1'-[(Z)-hydroxyiminomethyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone

acetyl acetate;1-(4-ethyl-3-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(4-ethyl-3-methoxyphenyl)-[1'-[(Z)-hydroxyiminomethyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone (PubChem CID 172935387) has the molecular formula C56H58N6O10 and a molecular weight of 975.11 g/mol. Its IUPAC name is acetyl acetate;1-(4-ethyl-3-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(4-ethyl-3-methoxyphenyl)-[1'-[(Z)-hydroxyiminomethyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone.

Molecular Properties

• Compound Name: acetyl acetate;1-(4-ethyl-3-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(4-ethyl-3-methoxyphenyl)-[1'-[(Z)-hydroxyiminomethyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone
• PubChem CID: 172935387
• Molecular Formula: C56H58N6O10
• Molecular Weight: 975.11 g/mol
• Exact Mass: 974.42
• IUPAC Name: acetyl acetate;1-(4-ethyl-3-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(4-ethyl-3-methoxyphenyl)-[1'-[(Z)-hydroxyiminomethyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone
• SMILES: CC(=O)OC(C)=O.CCc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(/C=N\O)ccc23)cc1OC.CCc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C#N)ccc23)cc1OC
• InChI: InChI=1S/C26H27N3O4.C26H25N3O3.C4H6O3/c1-3-18-8-9-19(16-23(18)32-2)25(30)28-14-12-26(13-15-28)24-11-10-20(17-27-31)29(24)21-6-4-5-7-22(21)33-26;1-3-18-8-9-19(16-23(18)31-2)25(30)28-14-12-26(13-15-28)24-11-10-20(17-27)29(24)21-6-4-5-7-22(21)32-26;1-3(5)7-4(2)6/h4-11,16-17,31H,3,12-15H2,1-2H3;4-11,16H,3,12-15H2,1-2H3;1-2H3/b27-17-
• InChIKey: REVMXDIKGLNMRN-JXJXPODNSA-N
• XLogP: 8.92
• TPSA: 187.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.11
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;1-(4-ethyl-3-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(4-ethyl-3-methoxyphenyl)-[1'-[(Z)-hydroxyiminomethyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone?

The IUPAC name of acetyl acetate;1-(4-ethyl-3-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(4-ethyl-3-methoxyphenyl)-[1'-[(Z)-hydroxyiminomethyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone (CID 172935387) is acetyl acetate;1-(4-ethyl-3-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(4-ethyl-3-methoxyphenyl)-[1'-[(Z)-hydroxyiminomethyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone.

What is the SMILES notation for acetyl acetate;1-(4-ethyl-3-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(4-ethyl-3-methoxyphenyl)-[1'-[(Z)-hydroxyiminomethyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone?

The canonical SMILES for acetyl acetate;1-(4-ethyl-3-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(4-ethyl-3-methoxyphenyl)-[1'-[(Z)-hydroxyiminomethyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone is CC(=O)OC(C)=O.CCc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(/C=N\O)ccc23)cc1OC.CCc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C#N)ccc23)cc1OC.

What is the InChIKey of acetyl acetate;1-(4-ethyl-3-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(4-ethyl-3-methoxyphenyl)-[1'-[(Z)-hydroxyiminomethyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone?

The InChIKey is REVMXDIKGLNMRN-JXJXPODNSA-N. The full InChI is InChI=1S/C26H27N3O4.C26H25N3O3.C4H6O3/c1-3-18-8-9-19(16-23(18)32-2)25(30)28-14-12-26(13-15-28)24-11-10-20(17-27-31)29(24)21-6-4-5-7-22(21)33-26;1-3-18-8-9-19(16-23(18)31-2)25(30)28-14-12-26(13-15-28)24-11-10-20(17-27)29(24)21-6-4-5-7-22(21)32-26;1-3(5)7-4(2)6/h4-11,16-17,31H,3,12-15H2,1-2H3;4-11,16H,3,12-15H2,1-2H3;1-2H3/b27-17-;;.

What are the key properties of acetyl acetate;1-(4-ethyl-3-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(4-ethyl-3-methoxyphenyl)-[1'-[(Z)-hydroxyiminomethyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone?

acetyl acetate;1-(4-ethyl-3-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(4-ethyl-3-methoxyphenyl)-[1'-[(Z)-hydroxyiminomethyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone has a molecular weight of 975.11 g/mol, XLogP of 8.92, 7 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for acetyl acetate;1-(4-ethyl-3-methoxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;(4-ethyl-3-methoxyphenyl)-[1'-[(Z)-hydroxyiminomethyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone is sourced from PubChem (CID 172935387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).