(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine

C23H24N4O2 — CID 58355067

About (1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine

(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine (PubChem CID 58355067) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is (1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine.

Molecular Properties

• Compound Name: (1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
• PubChem CID: 58355067
• Molecular Formula: C23H24N4O2
• Molecular Weight: 388.47 g/mol
• Exact Mass: 388.19
• IUPAC Name: (1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
• SMILES: [C-]#[N+]c1cc(-c2nc(-c3cccc4c3CCC[C@H]4NC)no2)ccc1OC(C)C
• InChI: InChI=1S/C23H24N4O2/c1-14(2)28-21-12-11-15(13-20(21)25-4)23-26-22(27-29-23)18-9-5-8-17-16(18)7-6-10-19(17)24-3/h5,8-9,11-14,19,24H,6-7,10H2,1-3H3/t19-/m1/s1
• InChIKey: VMCPKGXCFUFHBT-LJQANCHMSA-N
• XLogP: 5.34
• TPSA: 64.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.47
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine?

The IUPAC name of (1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine (CID 58355067) is (1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine.

What is the SMILES notation for (1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine?

The canonical SMILES for (1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine is [C-]#[N+]c1cc(-c2nc(-c3cccc4c3CCC[C@H]4NC)no2)ccc1OC(C)C.

What is the InChIKey of (1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine?

The InChIKey is VMCPKGXCFUFHBT-LJQANCHMSA-N. The full InChI is InChI=1S/C23H24N4O2/c1-14(2)28-21-12-11-15(13-20(21)25-4)23-26-22(27-29-23)18-9-5-8-17-16(18)7-6-10-19(17)24-3/h5,8-9,11-14,19,24H,6-7,10H2,1-3H3/t19-/m1/s1.

What are the key properties of (1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine?

(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine has a molecular weight of 388.47 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine is sourced from PubChem (CID 58355067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).