[3-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]azetidin-1-yl]-phenylmethanone

C34H41N3O5 — CID 59457330

About [3-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]azetidin-1-yl]-phenylmethanone

[3-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]azetidin-1-yl]-phenylmethanone (PubChem CID 59457330) has the molecular formula C34H41N3O5 and a molecular weight of 571.72 g/mol. Its IUPAC name is [3-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]azetidin-1-yl]-phenylmethanone.

Molecular Properties

• Compound Name: [3-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]azetidin-1-yl]-phenylmethanone
• PubChem CID: 59457330
• Molecular Formula: C34H41N3O5
• Molecular Weight: 571.72 g/mol
• Exact Mass: 571.30
• IUPAC Name: [3-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]azetidin-1-yl]-phenylmethanone
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(OC4CN(C(=O)c5ccccc5)C4)cc3)cc21
• InChI: InChI=1S/C34H41N3O5/c1-39-18-5-16-36-17-19-40-32-13-8-25(20-31(32)36)24-41-33-21-35-15-14-30(33)26-9-11-28(12-10-26)42-29-22-37(23-29)34(38)27-6-3-2-4-7-27/h2-4,6-13,20,29-30,33,35H,5,14-19,21-24H2,1H3/t30-,33+/m1/s1
• InChIKey: HOOKHXPMDHIHOM-NDKRRWIDSA-N
• XLogP: 4.49
• TPSA: 72.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.72
LogP ≤ 5	4.49
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 [3-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]azetidin-1-yl]-phenylmethanone?

The IUPAC name of [3-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]azetidin-1-yl]-phenylmethanone (CID 59457330) is [3-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]azetidin-1-yl]-phenylmethanone.

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

The canonical SMILES for [3-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]azetidin-1-yl]-phenylmethanone is COCCCN1CCOc2ccc(CO[C@H]3CNCC[C@@H]3c3ccc(OC4CN(C(=O)c5ccccc5)C4)cc3)cc21.

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

The InChIKey is HOOKHXPMDHIHOM-NDKRRWIDSA-N. The full InChI is InChI=1S/C34H41N3O5/c1-39-18-5-16-36-17-19-40-32-13-8-25(20-31(32)36)24-41-33-21-35-15-14-30(33)26-9-11-28(12-10-26)42-29-22-37(23-29)34(38)27-6-3-2-4-7-27/h2-4,6-13,20,29-30,33,35H,5,14-19,21-24H2,1H3/t30-,33+/m1/s1.

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

[3-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]azetidin-1-yl]-phenylmethanone has a molecular weight of 571.72 g/mol, XLogP of 4.49, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[(3R,4R)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]phenoxy]azetidin-1-yl]-phenylmethanone is sourced from PubChem (CID 59457330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).