N-[2-(2,2-dimethylpropanoyl)-6,8,10-trioxo-2,7,9-triazaspiro[4.5]decan-4-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide

C30H31N5O6 — CID 10311947

About N-[2-(2,2-dimethylpropanoyl)-6,8,10-trioxo-2,7,9-triazaspiro[4.5]decan-4-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide

N-[2-(2,2-dimethylpropanoyl)-6,8,10-trioxo-2,7,9-triazaspiro[4.5]decan-4-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide (PubChem CID 10311947) has the molecular formula C30H31N5O6 and a molecular weight of 557.61 g/mol. Its IUPAC name is N-[2-(2,2-dimethylpropanoyl)-6,8,10-trioxo-2,7,9-triazaspiro[4.5]decan-4-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide.

Molecular Properties

• Compound Name: N-[2-(2,2-dimethylpropanoyl)-6,8,10-trioxo-2,7,9-triazaspiro[4.5]decan-4-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
• PubChem CID: 10311947
• Molecular Formula: C30H31N5O6
• Molecular Weight: 557.61 g/mol
• Exact Mass: 557.23
• IUPAC Name: N-[2-(2,2-dimethylpropanoyl)-6,8,10-trioxo-2,7,9-triazaspiro[4.5]decan-4-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
• SMILES: Cc1cc(COc2ccc(C(=O)NC3CN(C(=O)C(C)(C)C)CC34C(=O)NC(=O)NC4=O)cc2)c2ccccc2n1
• InChI: InChI=1S/C30H31N5O6/c1-17-13-19(21-7-5-6-8-22(21)31-17)15-41-20-11-9-18(10-12-20)24(36)32-23-14-35(27(39)29(2,3)4)16-30(23)25(37)33-28(40)34-26(30)38/h5-13,23H,14-16H2,1-4H3,(H,32,36)(H2,33,34,37,38,40)
• InChIKey: AJLMUTLJMXTHCS-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 146.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.61
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-dimethylpropanoyl)-6,8,10-trioxo-2,7,9-triazaspiro[4.5]decan-4-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?

The IUPAC name of N-[2-(2,2-dimethylpropanoyl)-6,8,10-trioxo-2,7,9-triazaspiro[4.5]decan-4-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide (CID 10311947) is N-[2-(2,2-dimethylpropanoyl)-6,8,10-trioxo-2,7,9-triazaspiro[4.5]decan-4-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide.

What is the SMILES notation for N-[2-(2,2-dimethylpropanoyl)-6,8,10-trioxo-2,7,9-triazaspiro[4.5]decan-4-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?

The canonical SMILES for N-[2-(2,2-dimethylpropanoyl)-6,8,10-trioxo-2,7,9-triazaspiro[4.5]decan-4-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide is Cc1cc(COc2ccc(C(=O)NC3CN(C(=O)C(C)(C)C)CC34C(=O)NC(=O)NC4=O)cc2)c2ccccc2n1.

What is the InChIKey of N-[2-(2,2-dimethylpropanoyl)-6,8,10-trioxo-2,7,9-triazaspiro[4.5]decan-4-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?

The InChIKey is AJLMUTLJMXTHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O6/c1-17-13-19(21-7-5-6-8-22(21)31-17)15-41-20-11-9-18(10-12-20)24(36)32-23-14-35(27(39)29(2,3)4)16-30(23)25(37)33-28(40)34-26(30)38/h5-13,23H,14-16H2,1-4H3,(H,32,36)(H2,33,34,37,38,40).

What are the key properties of N-[2-(2,2-dimethylpropanoyl)-6,8,10-trioxo-2,7,9-triazaspiro[4.5]decan-4-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?

N-[2-(2,2-dimethylpropanoyl)-6,8,10-trioxo-2,7,9-triazaspiro[4.5]decan-4-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide has a molecular weight of 557.61 g/mol, XLogP of 2.46, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2,2-dimethylpropanoyl)-6,8,10-trioxo-2,7,9-triazaspiro[4.5]decan-4-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide is sourced from PubChem (CID 10311947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).