[4-(4-methoxy-2-methylphenyl)phenyl]-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methanone

C23H28N2O2 — CID 164640567

About [4-(4-methoxy-2-methylphenyl)phenyl]-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methanone

[4-(4-methoxy-2-methylphenyl)phenyl]-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methanone (PubChem CID 164640567) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is [4-(4-methoxy-2-methylphenyl)phenyl]-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methanone.

Molecular Properties

• Compound Name: [4-(4-methoxy-2-methylphenyl)phenyl]-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methanone
• PubChem CID: 164640567
• Molecular Formula: C23H28N2O2
• Molecular Weight: 364.49 g/mol
• Exact Mass: 364.22
• IUPAC Name: [4-(4-methoxy-2-methylphenyl)phenyl]-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methanone
• SMILES: COc1ccc(-c2ccc(C(=O)N3CC[C@H]4CC[C@@H](C3)N4C)cc2)c(C)c1
• InChI: InChI=1S/C23H28N2O2/c1-16-14-21(27-3)10-11-22(16)17-4-6-18(7-5-17)23(26)25-13-12-19-8-9-20(15-25)24(19)2/h4-7,10-11,14,19-20H,8-9,12-13,15H2,1-3H3/t19-,20+/m1/s1
• InChIKey: BDXWFMYCKXGTNT-UXHICEINSA-N
• XLogP: 3.98
• TPSA: 32.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.49
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxy-2-methylphenyl)phenyl]-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methanone?

The IUPAC name of [4-(4-methoxy-2-methylphenyl)phenyl]-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methanone (CID 164640567) is [4-(4-methoxy-2-methylphenyl)phenyl]-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methanone.

What is the SMILES notation for [4-(4-methoxy-2-methylphenyl)phenyl]-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methanone?

The canonical SMILES for [4-(4-methoxy-2-methylphenyl)phenyl]-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methanone is COc1ccc(-c2ccc(C(=O)N3CC[C@H]4CC[C@@H](C3)N4C)cc2)c(C)c1.

What is the InChIKey of [4-(4-methoxy-2-methylphenyl)phenyl]-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methanone?

The InChIKey is BDXWFMYCKXGTNT-UXHICEINSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-16-14-21(27-3)10-11-22(16)17-4-6-18(7-5-17)23(26)25-13-12-19-8-9-20(15-25)24(19)2/h4-7,10-11,14,19-20H,8-9,12-13,15H2,1-3H3/t19-,20+/m1/s1.

What are the key properties of [4-(4-methoxy-2-methylphenyl)phenyl]-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methanone?

[4-(4-methoxy-2-methylphenyl)phenyl]-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methanone has a molecular weight of 364.49 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-methoxy-2-methylphenyl)phenyl]-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methanone is sourced from PubChem (CID 164640567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).