(6S)-6-(dimethylamino)-1-[(4-methoxyphenyl)methyl]-3-(2-methylpropyl)-6-phenyl-1,3-diazonan-2-one

C₂₇H₃₉N₃O₂ — CID 130251739

About (6S)-6-(dimethylamino)-1-[(4-methoxyphenyl)methyl]-3-(2-methylpropyl)-6-phenyl-1,3-diazonan-2-one

(6S)-6-(dimethylamino)-1-[(4-methoxyphenyl)methyl]-3-(2-methylpropyl)-6-phenyl-1,3-diazonan-2-one (PubChem CID 130251739) has the molecular formula C₂₇H₃₉N₃O₂ and a molecular weight of 437.63 g/mol. Its IUPAC name is (6S)-6-(dimethylamino)-1-[(4-methoxyphenyl)methyl]-3-(2-methylpropyl)-6-phenyl-1,3-diazonan-2-one.

Molecular Properties

• Compound Name: (6S)-6-(dimethylamino)-1-[(4-methoxyphenyl)methyl]-3-(2-methylpropyl)-6-phenyl-1,3-diazonan-2-one
• PubChem CID: 130251739
• Molecular Formula: C₂₇H₃₉N₃O₂
• Molecular Weight: 437.63 g/mol
• Exact Mass: 437.30
• IUPAC Name: (6S)-6-(dimethylamino)-1-[(4-methoxyphenyl)methyl]-3-(2-methylpropyl)-6-phenyl-1,3-diazonan-2-one
• SMILES: COc1ccc(CN2CCC[C@](c3ccccc3)(N(C)C)CCN(CC(C)C)C2=O)cc1
• InChI: InChI=1S/C27H39N3O2/c1-22(2)20-30-19-17-27(28(3)4,24-10-7-6-8-11-24)16-9-18-29(26(30)31)21-23-12-14-25(32-5)15-13-23/h6-8,10-15,22H,9,16-21H2,1-5H3/t27-/m0/s1
• InChIKey: VDFSJRWCCGUFSD-MHZLTWQESA-N
• XLogP: 5.22
• TPSA: 36.02 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.63
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(dimethylamino)-1-[(4-methoxyphenyl)methyl]-3-(2-methylpropyl)-6-phenyl-1,3-diazonan-2-one?

The IUPAC name of (6S)-6-(dimethylamino)-1-[(4-methoxyphenyl)methyl]-3-(2-methylpropyl)-6-phenyl-1,3-diazonan-2-one (CID 130251739) is (6S)-6-(dimethylamino)-1-[(4-methoxyphenyl)methyl]-3-(2-methylpropyl)-6-phenyl-1,3-diazonan-2-one.

What is the SMILES notation for (6S)-6-(dimethylamino)-1-[(4-methoxyphenyl)methyl]-3-(2-methylpropyl)-6-phenyl-1,3-diazonan-2-one?

The canonical SMILES for (6S)-6-(dimethylamino)-1-[(4-methoxyphenyl)methyl]-3-(2-methylpropyl)-6-phenyl-1,3-diazonan-2-one is COc1ccc(CN2CCC[C@](c3ccccc3)(N(C)C)CCN(CC(C)C)C2=O)cc1.

What is the InChIKey of (6S)-6-(dimethylamino)-1-[(4-methoxyphenyl)methyl]-3-(2-methylpropyl)-6-phenyl-1,3-diazonan-2-one?

The InChIKey is VDFSJRWCCGUFSD-MHZLTWQESA-N. The full InChI is InChI=1S/C27H39N3O2/c1-22(2)20-30-19-17-27(28(3)4,24-10-7-6-8-11-24)16-9-18-29(26(30)31)21-23-12-14-25(32-5)15-13-23/h6-8,10-15,22H,9,16-21H2,1-5H3/t27-/m0/s1.

What are the key properties of (6S)-6-(dimethylamino)-1-[(4-methoxyphenyl)methyl]-3-(2-methylpropyl)-6-phenyl-1,3-diazonan-2-one?

(6S)-6-(dimethylamino)-1-[(4-methoxyphenyl)methyl]-3-(2-methylpropyl)-6-phenyl-1,3-diazonan-2-one has a molecular weight of 437.63 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-(dimethylamino)-1-[(4-methoxyphenyl)methyl]-3-(2-methylpropyl)-6-phenyl-1,3-diazonan-2-one is sourced from PubChem (CID 130251739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 130251739 — identifiers, structure, computed properties (public domain)

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