2-[4-[3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]-1-(3-phenylpyrrolidin-1-yl)ethanone

C36H45N3O4 — CID 68506520

About 2-[4-[3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]-1-(3-phenylpyrrolidin-1-yl)ethanone

2-[4-[3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]-1-(3-phenylpyrrolidin-1-yl)ethanone (PubChem CID 68506520) has the molecular formula C36H45N3O4 and a molecular weight of 583.77 g/mol. Its IUPAC name is 2-[4-[3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]-1-(3-phenylpyrrolidin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-[4-[3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]-1-(3-phenylpyrrolidin-1-yl)ethanone
• PubChem CID: 68506520
• Molecular Formula: C36H45N3O4
• Molecular Weight: 583.77 g/mol
• Exact Mass: 583.34
• IUPAC Name: 2-[4-[3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]-1-(3-phenylpyrrolidin-1-yl)ethanone
• SMILES: COCCCN1CCOc2ccc(COC3CNCCC3c3ccc(CC(=O)N4CCC(c5ccccc5)C4)cc3)cc21
• InChI: InChI=1S/C36H45N3O4/c1-41-20-5-17-38-19-21-42-34-13-10-28(22-33(34)38)26-43-35-24-37-16-14-32(35)30-11-8-27(9-12-30)23-36(40)39-18-15-31(25-39)29-6-3-2-4-7-29/h2-4,6-13,22,31-32,35,37H,5,14-21,23-26H2,1H3
• InChIKey: BUVDWRDEXCPMAB-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 63.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.77
LogP ≤ 5	5.14
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 2-[4-[3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]-1-(3-phenylpyrrolidin-1-yl)ethanone?

The IUPAC name of 2-[4-[3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]-1-(3-phenylpyrrolidin-1-yl)ethanone (CID 68506520) is 2-[4-[3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]-1-(3-phenylpyrrolidin-1-yl)ethanone.

What is the SMILES notation for 2-[4-[3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]-1-(3-phenylpyrrolidin-1-yl)ethanone?

The canonical SMILES for 2-[4-[3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]-1-(3-phenylpyrrolidin-1-yl)ethanone is COCCCN1CCOc2ccc(COC3CNCCC3c3ccc(CC(=O)N4CCC(c5ccccc5)C4)cc3)cc21.

What is the InChIKey of 2-[4-[3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]-1-(3-phenylpyrrolidin-1-yl)ethanone?

The InChIKey is BUVDWRDEXCPMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N3O4/c1-41-20-5-17-38-19-21-42-34-13-10-28(22-33(34)38)26-43-35-24-37-16-14-32(35)30-11-8-27(9-12-30)23-36(40)39-18-15-31(25-39)29-6-3-2-4-7-29/h2-4,6-13,22,31-32,35,37H,5,14-21,23-26H2,1H3.

What are the key properties of 2-[4-[3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]-1-(3-phenylpyrrolidin-1-yl)ethanone?

2-[4-[3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]-1-(3-phenylpyrrolidin-1-yl)ethanone has a molecular weight of 583.77 g/mol, XLogP of 5.14, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]-1-(3-phenylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 68506520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).