3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-pyridin-2-yloxyphenyl)-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylic acid

C39H55N3O7Si — CID 91427514

About 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-pyridin-2-yloxyphenyl)-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylic acid

3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-pyridin-2-yloxyphenyl)-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylic acid (PubChem CID 91427514) has the molecular formula C39H55N3O7Si and a molecular weight of 705.97 g/mol. Its IUPAC name is 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-pyridin-2-yloxyphenyl)-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-pyridin-2-yloxyphenyl)-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylic acid
• PubChem CID: 91427514
• Molecular Formula: C39H55N3O7Si
• Molecular Weight: 705.97 g/mol
• Exact Mass: 705.38
• IUPAC Name: 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-pyridin-2-yloxyphenyl)-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylic acid
• SMILES: COCCCN1CCOc2ccc(COC3CN(C(=O)O)CC(O[Si](C(C)C)(C(C)C)C(C)C)C3c3ccc(Oc4ccccn4)cc3)cc21
• InChI: InChI=1S/C39H55N3O7Si/c1-27(2)50(28(3)4,29(5)6)49-36-25-42(39(43)44)24-35(38(36)31-13-15-32(16-14-31)48-37-11-8-9-18-40-37)47-26-30-12-17-34-33(23-30)41(20-22-46-34)19-10-21-45-7/h8-9,11-18,23,27-29,35-36,38H,10,19-22,24-26H2,1-7H3,(H,43,44)
• InChIKey: FEUGBNATYNECRL-UHFFFAOYSA-N
• XLogP: 8.33
• TPSA: 102.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.97
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-pyridin-2-yloxyphenyl)-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylic acid?

The IUPAC name of 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-pyridin-2-yloxyphenyl)-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylic acid (CID 91427514) is 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-pyridin-2-yloxyphenyl)-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylic acid.

What is the SMILES notation for 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-pyridin-2-yloxyphenyl)-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylic acid?

The canonical SMILES for 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-pyridin-2-yloxyphenyl)-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylic acid is COCCCN1CCOc2ccc(COC3CN(C(=O)O)CC(O[Si](C(C)C)(C(C)C)C(C)C)C3c3ccc(Oc4ccccn4)cc3)cc21.

What is the InChIKey of 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-pyridin-2-yloxyphenyl)-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylic acid?

The InChIKey is FEUGBNATYNECRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H55N3O7Si/c1-27(2)50(28(3)4,29(5)6)49-36-25-42(39(43)44)24-35(38(36)31-13-15-32(16-14-31)48-37-11-8-9-18-40-37)47-26-30-12-17-34-33(23-30)41(20-22-46-34)19-10-21-45-7/h8-9,11-18,23,27-29,35-36,38H,10,19-22,24-26H2,1-7H3,(H,43,44).

What are the key properties of 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-pyridin-2-yloxyphenyl)-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylic acid?

3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-pyridin-2-yloxyphenyl)-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylic acid has a molecular weight of 705.97 g/mol, XLogP of 8.33, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-pyridin-2-yloxyphenyl)-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylic acid is sourced from PubChem (CID 91427514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).