(3R)-1-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-methyl-1-benzofuran-7-yl)pentyl]piperidin-1-yl]-5-methyl-3-(methylaminomethyl)hexan-1-one

C29H46N2O4 — CID 58246998

About (3R)-1-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-methyl-1-benzofuran-7-yl)pentyl]piperidin-1-yl]-5-methyl-3-(methylaminomethyl)hexan-1-one

(3R)-1-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-methyl-1-benzofuran-7-yl)pentyl]piperidin-1-yl]-5-methyl-3-(methylaminomethyl)hexan-1-one (PubChem CID 58246998) has the molecular formula C29H46N2O4 and a molecular weight of 486.70 g/mol. Its IUPAC name is (3R)-1-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-methyl-1-benzofuran-7-yl)pentyl]piperidin-1-yl]-5-methyl-3-(methylaminomethyl)hexan-1-one.

Molecular Properties

• Compound Name: (3R)-1-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-methyl-1-benzofuran-7-yl)pentyl]piperidin-1-yl]-5-methyl-3-(methylaminomethyl)hexan-1-one
• PubChem CID: 58246998
• Molecular Formula: C29H46N2O4
• Molecular Weight: 486.70 g/mol
• Exact Mass: 486.35
• IUPAC Name: (3R)-1-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-methyl-1-benzofuran-7-yl)pentyl]piperidin-1-yl]-5-methyl-3-(methylaminomethyl)hexan-1-one
• SMILES: CNC[C@@H](CC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc3cc(C)oc23)C1)CC(C)C
• InChI: InChI=1S/C29H46N2O4/c1-21(2)16-23(19-30-4)18-27(32)31-14-9-11-25(20-31)29(33,13-6-7-15-34-5)26-12-8-10-24-17-22(3)35-28(24)26/h8,10,12,17,21,23,25,30,33H,6-7,9,11,13-16,18-20H2,1-5H3/t23-,25-,29+/m1/s1
• InChIKey: NCEINZULHDQUBI-JUMFHWHPSA-N
• XLogP: 5.26
• TPSA: 74.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.70
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-methyl-1-benzofuran-7-yl)pentyl]piperidin-1-yl]-5-methyl-3-(methylaminomethyl)hexan-1-one?

The IUPAC name of (3R)-1-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-methyl-1-benzofuran-7-yl)pentyl]piperidin-1-yl]-5-methyl-3-(methylaminomethyl)hexan-1-one (CID 58246998) is (3R)-1-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-methyl-1-benzofuran-7-yl)pentyl]piperidin-1-yl]-5-methyl-3-(methylaminomethyl)hexan-1-one.

What is the SMILES notation for (3R)-1-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-methyl-1-benzofuran-7-yl)pentyl]piperidin-1-yl]-5-methyl-3-(methylaminomethyl)hexan-1-one?

The canonical SMILES for (3R)-1-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-methyl-1-benzofuran-7-yl)pentyl]piperidin-1-yl]-5-methyl-3-(methylaminomethyl)hexan-1-one is CNC[C@@H](CC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc3cc(C)oc23)C1)CC(C)C.

What is the InChIKey of (3R)-1-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-methyl-1-benzofuran-7-yl)pentyl]piperidin-1-yl]-5-methyl-3-(methylaminomethyl)hexan-1-one?

The InChIKey is NCEINZULHDQUBI-JUMFHWHPSA-N. The full InChI is InChI=1S/C29H46N2O4/c1-21(2)16-23(19-30-4)18-27(32)31-14-9-11-25(20-31)29(33,13-6-7-15-34-5)26-12-8-10-24-17-22(3)35-28(24)26/h8,10,12,17,21,23,25,30,33H,6-7,9,11,13-16,18-20H2,1-5H3/t23-,25-,29+/m1/s1.

What are the key properties of (3R)-1-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-methyl-1-benzofuran-7-yl)pentyl]piperidin-1-yl]-5-methyl-3-(methylaminomethyl)hexan-1-one?

(3R)-1-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-methyl-1-benzofuran-7-yl)pentyl]piperidin-1-yl]-5-methyl-3-(methylaminomethyl)hexan-1-one has a molecular weight of 486.70 g/mol, XLogP of 5.26, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-methyl-1-benzofuran-7-yl)pentyl]piperidin-1-yl]-5-methyl-3-(methylaminomethyl)hexan-1-one is sourced from PubChem (CID 58246998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).