tert-butyl 9-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-7-carboxylate

C29H31N5O6 — CID 10119864

About tert-butyl 9-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-7-carboxylate

tert-butyl 9-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-7-carboxylate (PubChem CID 10119864) has the molecular formula C29H31N5O6 and a molecular weight of 545.60 g/mol. Its IUPAC name is tert-butyl 9-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 9-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-7-carboxylate
• PubChem CID: 10119864
• Molecular Formula: C29H31N5O6
• Molecular Weight: 545.60 g/mol
• Exact Mass: 545.23
• IUPAC Name: tert-butyl 9-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-7-carboxylate
• SMILES: Cc1cc(COc2ccc(C(=O)NC3CN(C(=O)OC(C)(C)C)CC34NC(=O)NC4=O)cc2)c2ccccc2n1
• InChI: InChI=1S/C29H31N5O6/c1-17-13-19(21-7-5-6-8-22(21)30-17)15-39-20-11-9-18(10-12-20)24(35)31-23-14-34(27(38)40-28(2,3)4)16-29(23)25(36)32-26(37)33-29/h5-13,23H,14-16H2,1-4H3,(H,31,35)(H2,32,33,36,37)
• InChIKey: BNMNXPAFKBDIBX-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 138.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.60
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-7-carboxylate?

The IUPAC name of tert-butyl 9-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-7-carboxylate (CID 10119864) is tert-butyl 9-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-7-carboxylate.

What is the SMILES notation for tert-butyl 9-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-7-carboxylate?

The canonical SMILES for tert-butyl 9-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-7-carboxylate is Cc1cc(COc2ccc(C(=O)NC3CN(C(=O)OC(C)(C)C)CC34NC(=O)NC4=O)cc2)c2ccccc2n1.

What is the InChIKey of tert-butyl 9-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-7-carboxylate?

The InChIKey is BNMNXPAFKBDIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O6/c1-17-13-19(21-7-5-6-8-22(21)30-17)15-39-20-11-9-18(10-12-20)24(35)31-23-14-34(27(38)40-28(2,3)4)16-29(23)25(36)32-26(37)33-29/h5-13,23H,14-16H2,1-4H3,(H,31,35)(H2,32,33,36,37).

What are the key properties of tert-butyl 9-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-7-carboxylate?

tert-butyl 9-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-7-carboxylate has a molecular weight of 545.60 g/mol, XLogP of 3.05, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 9-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-7-carboxylate is sourced from PubChem (CID 10119864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).