3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(propan-2-yloxymethyl)phenyl]piperidine-1-carboxylic acid

C29H40N2O6 — CID 90804579

About 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(propan-2-yloxymethyl)phenyl]piperidine-1-carboxylic acid

3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(propan-2-yloxymethyl)phenyl]piperidine-1-carboxylic acid (PubChem CID 90804579) has the molecular formula C29H40N2O6 and a molecular weight of 512.65 g/mol. Its IUPAC name is 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(propan-2-yloxymethyl)phenyl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(propan-2-yloxymethyl)phenyl]piperidine-1-carboxylic acid
• PubChem CID: 90804579
• Molecular Formula: C29H40N2O6
• Molecular Weight: 512.65 g/mol
• Exact Mass: 512.29
• IUPAC Name: 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(propan-2-yloxymethyl)phenyl]piperidine-1-carboxylic acid
• SMILES: COCCCN1CCOc2ccc(COC3CN(C(=O)O)CCC3c3ccc(COC(C)C)cc3)cc21
• InChI: InChI=1S/C29H40N2O6/c1-21(2)36-19-22-5-8-24(9-6-22)25-11-13-31(29(32)33)18-28(25)37-20-23-7-10-27-26(17-23)30(14-16-35-27)12-4-15-34-3/h5-10,17,21,25,28H,4,11-16,18-20H2,1-3H3,(H,32,33)
• InChIKey: VVORSMBMGQIUHY-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 80.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.65
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-(propan-2-yloxymethyl)phenyl]piperidine-1-carboxylic acid?

The IUPAC name of 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(propan-2-yloxymethyl)phenyl]piperidine-1-carboxylic acid (CID 90804579) is 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(propan-2-yloxymethyl)phenyl]piperidine-1-carboxylic acid.

What is the SMILES notation for 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(propan-2-yloxymethyl)phenyl]piperidine-1-carboxylic acid?

The canonical SMILES for 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(propan-2-yloxymethyl)phenyl]piperidine-1-carboxylic acid is COCCCN1CCOc2ccc(COC3CN(C(=O)O)CCC3c3ccc(COC(C)C)cc3)cc21.

What is the InChIKey of 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(propan-2-yloxymethyl)phenyl]piperidine-1-carboxylic acid?

The InChIKey is VVORSMBMGQIUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O6/c1-21(2)36-19-22-5-8-24(9-6-22)25-11-13-31(29(32)33)18-28(25)37-20-23-7-10-27-26(17-23)30(14-16-35-27)12-4-15-34-3/h5-10,17,21,25,28H,4,11-16,18-20H2,1-3H3,(H,32,33).

What are the key properties of 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(propan-2-yloxymethyl)phenyl]piperidine-1-carboxylic acid?

3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(propan-2-yloxymethyl)phenyl]piperidine-1-carboxylic acid has a molecular weight of 512.65 g/mol, XLogP of 4.90, 11 rotatable bonds, 1 hydrogen bond donors, and 6 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-(propan-2-yloxymethyl)phenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 90804579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).