2-[2-[(3S,4R,5R)-4-[4-[cyclopropyl(methoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypyrrolidin-1-yl]acetaldehyde

C35H49N3O6 — CID 87422314

About 2-[2-[(3S,4R,5R)-4-[4-[cyclopropyl(methoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypyrrolidin-1-yl]acetaldehyde

2-[2-[(3S,4R,5R)-4-[4-[cyclopropyl(methoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypyrrolidin-1-yl]acetaldehyde (PubChem CID 87422314) has the molecular formula C35H49N3O6 and a molecular weight of 607.79 g/mol. Its IUPAC name is 2-[2-[(3S,4R,5R)-4-[4-[cyclopropyl(methoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypyrrolidin-1-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[2-[(3S,4R,5R)-4-[4-[cyclopropyl(methoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypyrrolidin-1-yl]acetaldehyde
• PubChem CID: 87422314
• Molecular Formula: C35H49N3O6
• Molecular Weight: 607.79 g/mol
• Exact Mass: 607.36
• IUPAC Name: 2-[2-[(3S,4R,5R)-4-[4-[cyclopropyl(methoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypyrrolidin-1-yl]acetaldehyde
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CNC[C@@H](OC4CCCN4CC=O)[C@@H]3c3ccc(C(OC)C4CC4)cc3)cc21
• InChI: InChI=1S/C35H49N3O6/c1-40-19-4-15-37-17-20-42-30-13-6-25(21-29(30)37)24-43-31-22-36-23-32(44-33-5-3-14-38(33)16-18-39)34(31)26-7-9-27(10-8-26)35(41-2)28-11-12-28/h6-10,13,18,21,28,31-36H,3-5,11-12,14-17,19-20,22-24H2,1-2H3/t31-,32+,33?,34+,35?/m0/s1
• InChIKey: KELWVTHTUHCCFY-CBULAUGJSA-N
• XLogP: 4.30
• TPSA: 81.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.79
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3S,4R,5R)-4-[4-[cyclopropyl(methoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypyrrolidin-1-yl]acetaldehyde?

The IUPAC name of 2-[2-[(3S,4R,5R)-4-[4-[cyclopropyl(methoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypyrrolidin-1-yl]acetaldehyde (CID 87422314) is 2-[2-[(3S,4R,5R)-4-[4-[cyclopropyl(methoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypyrrolidin-1-yl]acetaldehyde.

What is the SMILES notation for 2-[2-[(3S,4R,5R)-4-[4-[cyclopropyl(methoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypyrrolidin-1-yl]acetaldehyde?

The canonical SMILES for 2-[2-[(3S,4R,5R)-4-[4-[cyclopropyl(methoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypyrrolidin-1-yl]acetaldehyde is COCCCN1CCOc2ccc(CO[C@H]3CNC[C@@H](OC4CCCN4CC=O)[C@@H]3c3ccc(C(OC)C4CC4)cc3)cc21.

What is the InChIKey of 2-[2-[(3S,4R,5R)-4-[4-[cyclopropyl(methoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypyrrolidin-1-yl]acetaldehyde?

The InChIKey is KELWVTHTUHCCFY-CBULAUGJSA-N. The full InChI is InChI=1S/C35H49N3O6/c1-40-19-4-15-37-17-20-42-30-13-6-25(21-29(30)37)24-43-31-22-36-23-32(44-33-5-3-14-38(33)16-18-39)34(31)26-7-9-27(10-8-26)35(41-2)28-11-12-28/h6-10,13,18,21,28,31-36H,3-5,11-12,14-17,19-20,22-24H2,1-2H3/t31-,32+,33?,34+,35?/m0/s1.

What are the key properties of 2-[2-[(3S,4R,5R)-4-[4-[cyclopropyl(methoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypyrrolidin-1-yl]acetaldehyde?

2-[2-[(3S,4R,5R)-4-[4-[cyclopropyl(methoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypyrrolidin-1-yl]acetaldehyde has a molecular weight of 607.79 g/mol, XLogP of 4.30, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(3S,4R,5R)-4-[4-[cyclopropyl(methoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypyrrolidin-1-yl]acetaldehyde is sourced from PubChem (CID 87422314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).