(3S,4R,5R)-3-(1,6-dioxaspiro[2.5]octan-2-ylmethoxy)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid

C33H42N2O10 — CID 87592537

About (3S,4R,5R)-3-(1,6-dioxaspiro[2.5]octan-2-ylmethoxy)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid

(3S,4R,5R)-3-(1,6-dioxaspiro[2.5]octan-2-ylmethoxy)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid (PubChem CID 87592537) has the molecular formula C33H42N2O10 and a molecular weight of 626.70 g/mol. Its IUPAC name is (3S,4R,5R)-3-(1,6-dioxaspiro[2.5]octan-2-ylmethoxy)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4R,5R)-3-(1,6-dioxaspiro[2.5]octan-2-ylmethoxy)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid
• PubChem CID: 87592537
• Molecular Formula: C33H42N2O10
• Molecular Weight: 626.70 g/mol
• Exact Mass: 626.28
• IUPAC Name: (3S,4R,5R)-3-(1,6-dioxaspiro[2.5]octan-2-ylmethoxy)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid
• SMILES: COCCCN1C(=O)COc2ccc(CO[C@H]3CN(C(=O)O)C[C@@H](OCC4OC45CCOCC5)[C@@H]3c3ccc(OC)cc3)cc21
• InChI: InChI=1S/C33H42N2O10/c1-39-13-3-12-35-25-16-22(4-9-26(25)44-21-30(35)36)19-42-27-17-34(32(37)38)18-28(31(27)23-5-7-24(40-2)8-6-23)43-20-29-33(45-29)10-14-41-15-11-33/h4-9,16,27-29,31H,3,10-15,17-21H2,1-2H3,(H,37,38)/t27-,28+,29?,31+/m0/s1
• InChIKey: YMXDAMCUTHXJIS-FTJUFWJQSA-N
• XLogP: 3.45
• TPSA: 128.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.70
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-3-(1,6-dioxaspiro[2.5]octan-2-ylmethoxy)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid?

The IUPAC name of (3S,4R,5R)-3-(1,6-dioxaspiro[2.5]octan-2-ylmethoxy)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid (CID 87592537) is (3S,4R,5R)-3-(1,6-dioxaspiro[2.5]octan-2-ylmethoxy)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid.

What is the SMILES notation for (3S,4R,5R)-3-(1,6-dioxaspiro[2.5]octan-2-ylmethoxy)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid?

The canonical SMILES for (3S,4R,5R)-3-(1,6-dioxaspiro[2.5]octan-2-ylmethoxy)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid is COCCCN1C(=O)COc2ccc(CO[C@H]3CN(C(=O)O)C[C@@H](OCC4OC45CCOCC5)[C@@H]3c3ccc(OC)cc3)cc21.

What is the InChIKey of (3S,4R,5R)-3-(1,6-dioxaspiro[2.5]octan-2-ylmethoxy)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid?

The InChIKey is YMXDAMCUTHXJIS-FTJUFWJQSA-N. The full InChI is InChI=1S/C33H42N2O10/c1-39-13-3-12-35-25-16-22(4-9-26(25)44-21-30(35)36)19-42-27-17-34(32(37)38)18-28(31(27)23-5-7-24(40-2)8-6-23)43-20-29-33(45-29)10-14-41-15-11-33/h4-9,16,27-29,31H,3,10-15,17-21H2,1-2H3,(H,37,38)/t27-,28+,29?,31+/m0/s1.

What are the key properties of (3S,4R,5R)-3-(1,6-dioxaspiro[2.5]octan-2-ylmethoxy)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid?

(3S,4R,5R)-3-(1,6-dioxaspiro[2.5]octan-2-ylmethoxy)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid has a molecular weight of 626.70 g/mol, XLogP of 3.45, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R)-3-(1,6-dioxaspiro[2.5]octan-2-ylmethoxy)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 87592537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).