(1S)-1,2,2-trideuterio-N-(1,1-dideuteriopropyl)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-amine

C24H26N4O2 — CID 161492867

About (1S)-1,2,2-trideuterio-N-(1,1-dideuteriopropyl)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-amine

(1S)-1,2,2-trideuterio-N-(1,1-dideuteriopropyl)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-amine (PubChem CID 161492867) has the molecular formula C24H26N4O2 and a molecular weight of 407.53 g/mol. Its IUPAC name is (1S)-1,2,2-trideuterio-N-(1,1-dideuteriopropyl)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-amine.

Molecular Properties

• Compound Name: (1S)-1,2,2-trideuterio-N-(1,1-dideuteriopropyl)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-amine
• PubChem CID: 161492867
• Molecular Formula: C24H26N4O2
• Molecular Weight: 407.53 g/mol
• Exact Mass: 407.24
• IUPAC Name: (1S)-1,2,2-trideuterio-N-(1,1-dideuteriopropyl)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-amine
• SMILES: [2H]C([2H])(CC)N[C@]1([2H])c2cccc(-c3noc(-c4ccc(OC(C)C)c([N+]#[C-])c4)n3)c2CC1([2H])[2H]
• InChI: InChI=1S/C24H26N4O2/c1-5-13-26-20-11-10-17-18(20)7-6-8-19(17)23-27-24(30-28-23)16-9-12-22(29-15(2)3)21(14-16)25-4/h6-9,12,14-15,20,26H,5,10-11,13H2,1-3H3/t20-/m0/s1/i11D2,13D2,20D
• InChIKey: QNAROKWXUYBILJ-YPVIZARLSA-N
• XLogP: 5.73
• TPSA: 64.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.53
LogP ≤ 5	5.73
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 (1S)-1,2,2-trideuterio-N-(1,1-dideuteriopropyl)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-amine?

The IUPAC name of (1S)-1,2,2-trideuterio-N-(1,1-dideuteriopropyl)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-amine (CID 161492867) is (1S)-1,2,2-trideuterio-N-(1,1-dideuteriopropyl)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-amine.

What is the SMILES notation for (1S)-1,2,2-trideuterio-N-(1,1-dideuteriopropyl)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-amine?

The canonical SMILES for (1S)-1,2,2-trideuterio-N-(1,1-dideuteriopropyl)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-amine is [2H]C([2H])(CC)N[C@]1([2H])c2cccc(-c3noc(-c4ccc(OC(C)C)c([N+]#[C-])c4)n3)c2CC1([2H])[2H].

What is the InChIKey of (1S)-1,2,2-trideuterio-N-(1,1-dideuteriopropyl)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-amine?

The InChIKey is QNAROKWXUYBILJ-YPVIZARLSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-5-13-26-20-11-10-17-18(20)7-6-8-19(17)23-27-24(30-28-23)16-9-12-22(29-15(2)3)21(14-16)25-4/h6-9,12,14-15,20,26H,5,10-11,13H2,1-3H3/t20-/m0/s1/i11D2,13D2,20D.

What are the key properties of (1S)-1,2,2-trideuterio-N-(1,1-dideuteriopropyl)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-amine?

(1S)-1,2,2-trideuterio-N-(1,1-dideuteriopropyl)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-amine has a molecular weight of 407.53 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1,2,2-trideuterio-N-(1,1-dideuteriopropyl)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-amine is sourced from PubChem (CID 161492867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).