N-[(1R,2R)-1-(4-hexoxyphenyl)-1-hydroxy-3-(3-methyl-2-azabicyclo[2.1.1]hexan-2-yl)propan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide

C34H48N2O5 — CID 130369167

About N-[(1R,2R)-1-(4-hexoxyphenyl)-1-hydroxy-3-(3-methyl-2-azabicyclo[2.1.1]hexan-2-yl)propan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide

N-[(1R,2R)-1-(4-hexoxyphenyl)-1-hydroxy-3-(3-methyl-2-azabicyclo[2.1.1]hexan-2-yl)propan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide (PubChem CID 130369167) has the molecular formula C34H48N2O5 and a molecular weight of 564.77 g/mol. Its IUPAC name is N-[(1R,2R)-1-(4-hexoxyphenyl)-1-hydroxy-3-(3-methyl-2-azabicyclo[2.1.1]hexan-2-yl)propan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide.

Molecular Properties

• Compound Name: N-[(1R,2R)-1-(4-hexoxyphenyl)-1-hydroxy-3-(3-methyl-2-azabicyclo[2.1.1]hexan-2-yl)propan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide
• PubChem CID: 130369167
• Molecular Formula: C34H48N2O5
• Molecular Weight: 564.77 g/mol
• Exact Mass: 564.36
• IUPAC Name: N-[(1R,2R)-1-(4-hexoxyphenyl)-1-hydroxy-3-(3-methyl-2-azabicyclo[2.1.1]hexan-2-yl)propan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide
• SMILES: CCCCCCOc1ccc([C@@H](O)[C@@H](CN2C3CC(C3)C2C)NC(=O)CCCCC(=O)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C34H48N2O5/c1-4-5-6-9-20-41-30-18-14-26(15-19-30)34(39)31(23-36-24(2)27-21-28(36)22-27)35-33(38)11-8-7-10-32(37)25-12-16-29(40-3)17-13-25/h12-19,24,27-28,31,34,39H,4-11,20-23H2,1-3H3,(H,35,38)/t24?,27?,28?,31-,34-/m1/s1
• InChIKey: DXPYAYAONKMWMY-RREXLGSESA-N
• XLogP: 6.10
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.77
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
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 N-[(1R,2R)-1-(4-hexoxyphenyl)-1-hydroxy-3-(3-methyl-2-azabicyclo[2.1.1]hexan-2-yl)propan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide?

The IUPAC name of N-[(1R,2R)-1-(4-hexoxyphenyl)-1-hydroxy-3-(3-methyl-2-azabicyclo[2.1.1]hexan-2-yl)propan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide (CID 130369167) is N-[(1R,2R)-1-(4-hexoxyphenyl)-1-hydroxy-3-(3-methyl-2-azabicyclo[2.1.1]hexan-2-yl)propan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide.

What is the SMILES notation for N-[(1R,2R)-1-(4-hexoxyphenyl)-1-hydroxy-3-(3-methyl-2-azabicyclo[2.1.1]hexan-2-yl)propan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide?

The canonical SMILES for N-[(1R,2R)-1-(4-hexoxyphenyl)-1-hydroxy-3-(3-methyl-2-azabicyclo[2.1.1]hexan-2-yl)propan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide is CCCCCCOc1ccc([C@@H](O)[C@@H](CN2C3CC(C3)C2C)NC(=O)CCCCC(=O)c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[(1R,2R)-1-(4-hexoxyphenyl)-1-hydroxy-3-(3-methyl-2-azabicyclo[2.1.1]hexan-2-yl)propan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide?

The InChIKey is DXPYAYAONKMWMY-RREXLGSESA-N. The full InChI is InChI=1S/C34H48N2O5/c1-4-5-6-9-20-41-30-18-14-26(15-19-30)34(39)31(23-36-24(2)27-21-28(36)22-27)35-33(38)11-8-7-10-32(37)25-12-16-29(40-3)17-13-25/h12-19,24,27-28,31,34,39H,4-11,20-23H2,1-3H3,(H,35,38)/t24?,27?,28?,31-,34-/m1/s1.

What are the key properties of N-[(1R,2R)-1-(4-hexoxyphenyl)-1-hydroxy-3-(3-methyl-2-azabicyclo[2.1.1]hexan-2-yl)propan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide?

N-[(1R,2R)-1-(4-hexoxyphenyl)-1-hydroxy-3-(3-methyl-2-azabicyclo[2.1.1]hexan-2-yl)propan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide has a molecular weight of 564.77 g/mol, XLogP of 6.10, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2R)-1-(4-hexoxyphenyl)-1-hydroxy-3-(3-methyl-2-azabicyclo[2.1.1]hexan-2-yl)propan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide is sourced from PubChem (CID 130369167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).