3-(aminomethyl)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid

C27H37N3O6 — CID 69300629

About 3-(aminomethyl)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid

3-(aminomethyl)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid (PubChem CID 69300629) has the molecular formula C27H37N3O6 and a molecular weight of 499.61 g/mol. Its IUPAC name is 3-(aminomethyl)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-(aminomethyl)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid
• PubChem CID: 69300629
• Molecular Formula: C27H37N3O6
• Molecular Weight: 499.61 g/mol
• Exact Mass: 499.27
• IUPAC Name: 3-(aminomethyl)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid
• SMILES: COCCCN1CCOc2ccc(COC3CN(C(=O)O)CC(CN)C3c3ccc(OC)cc3)cc21
• InChI: InChI=1S/C27H37N3O6/c1-33-12-3-10-29-11-13-35-24-9-4-19(14-23(24)29)18-36-25-17-30(27(31)32)16-21(15-28)26(25)20-5-7-22(34-2)8-6-20/h4-9,14,21,25-26H,3,10-13,15-18,28H2,1-2H3,(H,31,32)
• InChIKey: QIKBUORPJVWQJE-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 106.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.61
LogP ≤ 5	3.17
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 3-(aminomethyl)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid?

The IUPAC name of 3-(aminomethyl)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid (CID 69300629) is 3-(aminomethyl)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid.

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

The canonical SMILES for 3-(aminomethyl)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid is COCCCN1CCOc2ccc(COC3CN(C(=O)O)CC(CN)C3c3ccc(OC)cc3)cc21.

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

The InChIKey is QIKBUORPJVWQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O6/c1-33-12-3-10-29-11-13-35-24-9-4-19(14-23(24)29)18-36-25-17-30(27(31)32)16-21(15-28)26(25)20-5-7-22(34-2)8-6-20/h4-9,14,21,25-26H,3,10-13,15-18,28H2,1-2H3,(H,31,32).

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

3-(aminomethyl)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid has a molecular weight of 499.61 g/mol, XLogP of 3.17, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(aminomethyl)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 69300629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).