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

C31H43N3O4 — CID 163622085

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

2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]-1-(3-methylpyrrolidin-1-yl)ethanone (PubChem CID 163622085) has the molecular formula C31H43N3O4 and a molecular weight of 521.70 g/mol. Its IUPAC name is 2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]-1-(3-methylpyrrolidin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]-1-(3-methylpyrrolidin-1-yl)ethanone
• PubChem CID: 163622085
• Molecular Formula: C31H43N3O4
• Molecular Weight: 521.70 g/mol
• Exact Mass: 521.33
• IUPAC Name: 2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]-1-(3-methylpyrrolidin-1-yl)ethanone
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(CC(=O)N4CCC(C)C4)cc3)cc21
• InChI: InChI=1S/C31H43N3O4/c1-23-11-14-34(21-23)31(35)19-24-4-7-26(8-5-24)27-10-12-32-20-30(27)38-22-25-6-9-29-28(18-25)33(15-17-37-29)13-3-16-36-2/h4-9,18,23,27,30,32H,3,10-17,19-22H2,1-2H3/t23?,27-,30+/m1/s1
• InChIKey: HOYTZJSUIYVJDD-FMNPICNUSA-N
• XLogP: 4.00
• TPSA: 63.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.70
LogP ≤ 5	4.00
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-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]-1-(3-methylpyrrolidin-1-yl)ethanone?

The IUPAC name of 2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]-1-(3-methylpyrrolidin-1-yl)ethanone (CID 163622085) is 2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]-1-(3-methylpyrrolidin-1-yl)ethanone.

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

The canonical SMILES for 2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]-1-(3-methylpyrrolidin-1-yl)ethanone is COCCCN1CCOc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(CC(=O)N4CCC(C)C4)cc3)cc21.

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

The InChIKey is HOYTZJSUIYVJDD-FMNPICNUSA-N. The full InChI is InChI=1S/C31H43N3O4/c1-23-11-14-34(21-23)31(35)19-24-4-7-26(8-5-24)27-10-12-32-20-30(27)38-22-25-6-9-29-28(18-25)33(15-17-37-29)13-3-16-36-2/h4-9,18,23,27,30,32H,3,10-17,19-22H2,1-2H3/t23?,27-,30+/m1/s1.

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

2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]-1-(3-methylpyrrolidin-1-yl)ethanone has a molecular weight of 521.70 g/mol, XLogP of 4.00, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl]-1-(3-methylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 163622085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).