(3S,4S,5R)-4-(4-cyanophenyl)-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid

C26H31N3O6 — CID 68838309

About (3S,4S,5R)-4-(4-cyanophenyl)-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid

(3S,4S,5R)-4-(4-cyanophenyl)-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid (PubChem CID 68838309) has the molecular formula C26H31N3O6 and a molecular weight of 481.55 g/mol. Its IUPAC name is (3S,4S,5R)-4-(4-cyanophenyl)-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4S,5R)-4-(4-cyanophenyl)-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid
• PubChem CID: 68838309
• Molecular Formula: C26H31N3O6
• Molecular Weight: 481.55 g/mol
• Exact Mass: 481.22
• IUPAC Name: (3S,4S,5R)-4-(4-cyanophenyl)-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CN(C(=O)O)C[C@@H](O)[C@@H]3c3ccc(C#N)cc3)cc21
• InChI: InChI=1S/C26H31N3O6/c1-33-11-2-9-28-10-12-34-23-8-5-19(13-21(23)28)17-35-24-16-29(26(31)32)15-22(30)25(24)20-6-3-18(14-27)4-7-20/h3-8,13,22,24-25,30H,2,9-12,15-17H2,1H3,(H,31,32)/t22-,24+,25+/m1/s1
• InChIKey: YCRZIBXEXZVGBV-VJTSUQJLSA-N
• XLogP: 2.82
• TPSA: 115.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.55
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-4-(4-cyanophenyl)-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid?

The IUPAC name of (3S,4S,5R)-4-(4-cyanophenyl)-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid (CID 68838309) is (3S,4S,5R)-4-(4-cyanophenyl)-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid.

What is the SMILES notation for (3S,4S,5R)-4-(4-cyanophenyl)-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid?

The canonical SMILES for (3S,4S,5R)-4-(4-cyanophenyl)-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid is COCCCN1CCOc2ccc(CO[C@H]3CN(C(=O)O)C[C@@H](O)[C@@H]3c3ccc(C#N)cc3)cc21.

What is the InChIKey of (3S,4S,5R)-4-(4-cyanophenyl)-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid?

The InChIKey is YCRZIBXEXZVGBV-VJTSUQJLSA-N. The full InChI is InChI=1S/C26H31N3O6/c1-33-11-2-9-28-10-12-34-23-8-5-19(13-21(23)28)17-35-24-16-29(26(31)32)15-22(30)25(24)20-6-3-18(14-27)4-7-20/h3-8,13,22,24-25,30H,2,9-12,15-17H2,1H3,(H,31,32)/t22-,24+,25+/m1/s1.

What are the key properties of (3S,4S,5R)-4-(4-cyanophenyl)-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid?

(3S,4S,5R)-4-(4-cyanophenyl)-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid has a molecular weight of 481.55 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-4-(4-cyanophenyl)-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 68838309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).