2,2-dimethylpropanoyloxymethyl 4-[[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]methyl]benzoate

C32H39N3O6 — CID 53324684

About 2,2-dimethylpropanoyloxymethyl 4-[[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]methyl]benzoate

2,2-dimethylpropanoyloxymethyl 4-[[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]methyl]benzoate (PubChem CID 53324684) has the molecular formula C32H39N3O6 and a molecular weight of 561.68 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl 4-[[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]methyl]benzoate.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethyl 4-[[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]methyl]benzoate
• PubChem CID: 53324684
• Molecular Formula: C32H39N3O6
• Molecular Weight: 561.68 g/mol
• Exact Mass: 561.28
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl 4-[[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]methyl]benzoate
• SMILES: CC(C)(C)C(=O)OCOC(=O)c1ccc(CN2CCC(CNC(=O)c3c4n(c5ccccc35)CCCO4)CC2)cc1
• InChI: InChI=1S/C32H39N3O6/c1-32(2,3)31(38)41-21-40-30(37)24-11-9-23(10-12-24)20-34-16-13-22(14-17-34)19-33-28(36)27-25-7-4-5-8-26(25)35-15-6-18-39-29(27)35/h4-5,7-12,22H,6,13-21H2,1-3H3,(H,33,36)
• InChIKey: DFKNWIKOHATLBP-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 99.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.68
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl 4-[[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]methyl]benzoate?

The IUPAC name of 2,2-dimethylpropanoyloxymethyl 4-[[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]methyl]benzoate (CID 53324684) is 2,2-dimethylpropanoyloxymethyl 4-[[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]methyl]benzoate.

What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl 4-[[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]methyl]benzoate?

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl 4-[[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]methyl]benzoate is CC(C)(C)C(=O)OCOC(=O)c1ccc(CN2CCC(CNC(=O)c3c4n(c5ccccc35)CCCO4)CC2)cc1.

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl 4-[[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]methyl]benzoate?

The InChIKey is DFKNWIKOHATLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O6/c1-32(2,3)31(38)41-21-40-30(37)24-11-9-23(10-12-24)20-34-16-13-22(14-17-34)19-33-28(36)27-25-7-4-5-8-26(25)35-15-6-18-39-29(27)35/h4-5,7-12,22H,6,13-21H2,1-3H3,(H,33,36).

What are the key properties of 2,2-dimethylpropanoyloxymethyl 4-[[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]methyl]benzoate?

2,2-dimethylpropanoyloxymethyl 4-[[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]methyl]benzoate has a molecular weight of 561.68 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl 4-[[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 53324684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).