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

C35H43N3O5 — CID 68503304

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

[4-[3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl] 3-phenylpyrrolidine-1-carboxylate (PubChem CID 68503304) has the molecular formula C35H43N3O5 and a molecular weight of 585.75 g/mol. Its IUPAC name is [4-[3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl] 3-phenylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl] 3-phenylpyrrolidine-1-carboxylate
• PubChem CID: 68503304
• Molecular Formula: C35H43N3O5
• Molecular Weight: 585.75 g/mol
• Exact Mass: 585.32
• IUPAC Name: [4-[3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl] 3-phenylpyrrolidine-1-carboxylate
• SMILES: COCCCN1CCOc2ccc(COC3CNCCC3c3ccc(OC(=O)N4CCC(c5ccccc5)C4)cc3)cc21
• InChI: InChI=1S/C35H43N3O5/c1-40-20-5-17-37-19-21-41-33-13-8-26(22-32(33)37)25-42-34-23-36-16-14-31(34)28-9-11-30(12-10-28)43-35(39)38-18-15-29(24-38)27-6-3-2-4-7-27/h2-4,6-13,22,29,31,34,36H,5,14-21,23-25H2,1H3
• InChIKey: AWYLEAOMRQHXKO-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 72.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.75
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
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 [4-[3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl] 3-phenylpyrrolidine-1-carboxylate?

The IUPAC name of [4-[3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl] 3-phenylpyrrolidine-1-carboxylate (CID 68503304) is [4-[3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl] 3-phenylpyrrolidine-1-carboxylate.

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

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

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

The InChIKey is AWYLEAOMRQHXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N3O5/c1-40-20-5-17-37-19-21-41-33-13-8-26(22-32(33)37)25-42-34-23-36-16-14-31(34)28-9-11-30(12-10-28)43-35(39)38-18-15-29(24-38)27-6-3-2-4-7-27/h2-4,6-13,22,29,31,34,36H,5,14-21,23-25H2,1H3.

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

[4-[3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl] 3-phenylpyrrolidine-1-carboxylate has a molecular weight of 585.75 g/mol, XLogP of 5.57, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenyl] 3-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 68503304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).