(1S)-1,3,3,5,6,7-hexadeuterio-N-(1,1-dideuteriopropyl)-4-[5-(2,3,6-trideuterio-5-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2H-inden-1-amine;(1S)-1,3,3,5,6,7-hexadeuterio-N-propyl-4-[5-(2,3,6-trideuterio-5-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2H-inden-1-amine;(1S)-3,3,5,6,7-pentadeuterio-N-(1,1,2,2-tetradeuteriopropyl)-4-[5-(2,3,6-trideuterio-5-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2-dihydroinden-1-amine

C72H78N12O6 — CID 161492890

About (1S)-1,3,3,5,6,7-hexadeuterio-N-(1,1-dideuteriopropyl)-4-[5-(2,3,6-trideuterio-5-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2H-inden-1-amine;(1S)-1,3,3,5,6,7-hexadeuterio-N-propyl-4-[5-(2,3,6-trideuterio-5-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2H-inden-1-amine;(1S)-3,3,5,6,7-pentadeuterio-N-(1,1,2,2-tetradeuteriopropyl)-4-[5-(2,3,6-trideuterio-5-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2-dihydroinden-1-amine

(1S)-1,3,3,5,6,7-hexadeuterio-N-(1,1-dideuteriopropyl)-4-[5-(2,3,6-trideuterio-5-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2H-inden-1-amine;(1S)-1,3,3,5,6,7-hexadeuterio-N-propyl-4-[5-(2,3,6-trideuterio-5-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2H-inden-1-amine;(1S)-3,3,5,6,7-pentadeuterio-N-(1,1,2,2-tetradeuteriopropyl)-4-[5-(2,3,6-trideuterio-5-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2-dihydroinden-1-amine (PubChem CID 161492890) has the molecular formula C72H78N12O6 and a molecular weight of 1239.69 g/mol. Its IUPAC name is (1S)-1,3,3,5,6,7-hexadeuterio-N-(1,1-dideuteriopropyl)-4-[5-(2,3,6-trideuterio-5-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2H-inden-1-amine;(1S)-1,3,3,5,6,7-hexadeuterio-N-propyl-4-[5-(2,3,6-trideuterio-5-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2H-inden-1-amine;(1S)-3,3,5,6,7-pentadeuterio-N-(1,1,2,2-tetradeuteriopropyl)-4-[5-(2,3,6-trideuterio-5-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2-dihydroinden-1-amine.

Molecular Properties

• Compound Name: (1S)-1,3,3,5,6,7-hexadeuterio-N-(1,1-dideuteriopropyl)-4-[5-(2,3,6-trideuterio-5-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2H-inden-1-amine;(1S)-1,3,3,5,6,7-hexadeuterio-N-propyl-4-[5-(2,3,6-trideuterio-5-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2H-inden-1-amine;(1S)-3,3,5,6,7-pentadeuterio-N-(1,1,2,2-tetradeuteriopropyl)-4-[5-(2,3,6-trideuterio-5-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2-dihydroinden-1-amine
• PubChem CID: 161492890
• Molecular Formula: C72H78N12O6
• Molecular Weight: 1239.69 g/mol
• Exact Mass: 1238.82
• IUPAC Name: (1S)-1,3,3,5,6,7-hexadeuterio-N-(1,1-dideuteriopropyl)-4-[5-(2,3,6-trideuterio-5-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2H-inden-1-amine;(1S)-1,3,3,5,6,7-hexadeuterio-N-propyl-4-[5-(2,3,6-trideuterio-5-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2H-inden-1-amine;(1S)-3,3,5,6,7-pentadeuterio-N-(1,1,2,2-tetradeuteriopropyl)-4-[5-(2,3,6-trideuterio-5-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2-dihydroinden-1-amine
• SMILES: [2H]c1c([2H])c(-c2noc(-c3c([2H])c([2H])c(OC(C)C)c([N+]#[C-])c3[2H])n2)c2c(c1[2H])[C@@H](NC([2H])([2H])C([2H])([2H])C)CC2([2H])[2H].[2H]c1c([2H])c(-c2noc(-c3c([2H])c([2H])c(OC(C)C)c([N+]#[C-])c3[2H])n2)c2c(c1[2H])[C@@]([2H])(NC([2H])([2H])CC)CC2([2H])[2H].[2H]c1c([2H])c(-c2noc(-c3c([2H])c([2H])c(OC(C)C)c([N+]#[C-])c3[2H])n2)c2c(c1[2H])[C@@]([2H])(NCCC)CC2([2H])[2H]
• InChI: InChI=1S/3C24H26N4O2/c3*1-5-13-26-20-11-10-17-18(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/h3*6-9,12,14-15,20,26H,5,10-11,13H2,1-3H3/t3*20-/m000/s1/i6D,7D,8D,9D,10D2,12D,13D2,14D,20D;5D2,6D,7D,8D,9D,10D2,12D,13D2,14D;6D,7D,8D,9D,10D2,12D,14D,20D
• InChIKey: WFVFSUVJWSWKPQ-QUYAZTHKSA-N
• XLogP: 17.19
• TPSA: 193.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1239.69
LogP ≤ 5	17.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-1,3,3,5,6,7-hexadeuterio-N-(1,1-dideuteriopropyl)-4-[5-(2,3,6-trideuterio-5-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2H-inden-1-amine;(1S)-1,3,3,5,6,7-hexadeuterio-N-propyl-4-[5-(2,3,6-trideuterio-5-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2H-inden-1-amine;(1S)-3,3,5,6,7-pentadeuterio-N-(1,1,2,2-tetradeuteriopropyl)-4-[5-(2,3,6-trideuterio-5-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2-dihydroinden-1-amine?

The IUPAC name of (1S)-1,3,3,5,6,7-hexadeuterio-N-(1,1-dideuteriopropyl)-4-[5-(2,3,6-trideuterio-5-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2H-inden-1-amine;(1S)-1,3,3,5,6,7-hexadeuterio-N-propyl-4-[5-(2,3,6-trideuterio-5-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2H-inden-1-amine;(1S)-3,3,5,6,7-pentadeuterio-N-(1,1,2,2-tetradeuteriopropyl)-4-[5-(2,3,6-trideuterio-5-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2-dihydroinden-1-amine (CID 161492890) is (1S)-1,3,3,5,6,7-hexadeuterio-N-(1,1-dideuteriopropyl)-4-[5-(2,3,6-trideuterio-5-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2H-inden-1-amine;(1S)-1,3,3,5,6,7-hexadeuterio-N-propyl-4-[5-(2,3,6-trideuterio-5-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2H-inden-1-amine;(1S)-3,3,5,6,7-pentadeuterio-N-(1,1,2,2-tetradeuteriopropyl)-4-[5-(2,3,6-trideuterio-5-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2-dihydroinden-1-amine.

What is the SMILES notation for (1S)-1,3,3,5,6,7-hexadeuterio-N-(1,1-dideuteriopropyl)-4-[5-(2,3,6-trideuterio-5-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2H-inden-1-amine;(1S)-1,3,3,5,6,7-hexadeuterio-N-propyl-4-[5-(2,3,6-trideuterio-5-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2H-inden-1-amine;(1S)-3,3,5,6,7-pentadeuterio-N-(1,1,2,2-tetradeuteriopropyl)-4-[5-(2,3,6-trideuterio-5-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2-dihydroinden-1-amine?

The canonical SMILES for (1S)-1,3,3,5,6,7-hexadeuterio-N-(1,1-dideuteriopropyl)-4-[5-(2,3,6-trideuterio-5-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2H-inden-1-amine;(1S)-1,3,3,5,6,7-hexadeuterio-N-propyl-4-[5-(2,3,6-trideuterio-5-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2H-inden-1-amine;(1S)-3,3,5,6,7-pentadeuterio-N-(1,1,2,2-tetradeuteriopropyl)-4-[5-(2,3,6-trideuterio-5-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2-dihydroinden-1-amine is [2H]c1c([2H])c(-c2noc(-c3c([2H])c([2H])c(OC(C)C)c([N+]#[C-])c3[2H])n2)c2c(c1[2H])[C@@H](NC([2H])([2H])C([2H])([2H])C)CC2([2H])[2H].[2H]c1c([2H])c(-c2noc(-c3c([2H])c([2H])c(OC(C)C)c([N+]#[C-])c3[2H])n2)c2c(c1[2H])[C@@]([2H])(NC([2H])([2H])CC)CC2([2H])[2H].[2H]c1c([2H])c(-c2noc(-c3c([2H])c([2H])c(OC(C)C)c([N+]#[C-])c3[2H])n2)c2c(c1[2H])[C@@]([2H])(NCCC)CC2([2H])[2H].

What is the InChIKey of (1S)-1,3,3,5,6,7-hexadeuterio-N-(1,1-dideuteriopropyl)-4-[5-(2,3,6-trideuterio-5-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2H-inden-1-amine;(1S)-1,3,3,5,6,7-hexadeuterio-N-propyl-4-[5-(2,3,6-trideuterio-5-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2H-inden-1-amine;(1S)-3,3,5,6,7-pentadeuterio-N-(1,1,2,2-tetradeuteriopropyl)-4-[5-(2,3,6-trideuterio-5-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2-dihydroinden-1-amine?

The InChIKey is WFVFSUVJWSWKPQ-QUYAZTHKSA-N. The full InChI is InChI=1S/3C24H26N4O2/c3*1-5-13-26-20-11-10-17-18(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/h3*6-9,12,14-15,20,26H,5,10-11,13H2,1-3H3/t3*20-/m000/s1/i6D,7D,8D,9D,10D2,12D,13D2,14D,20D;5D2,6D,7D,8D,9D,10D2,12D,13D2,14D;6D,7D,8D,9D,10D2,12D,14D,20D.

What are the key properties of (1S)-1,3,3,5,6,7-hexadeuterio-N-(1,1-dideuteriopropyl)-4-[5-(2,3,6-trideuterio-5-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2H-inden-1-amine;(1S)-1,3,3,5,6,7-hexadeuterio-N-propyl-4-[5-(2,3,6-trideuterio-5-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2H-inden-1-amine;(1S)-3,3,5,6,7-pentadeuterio-N-(1,1,2,2-tetradeuteriopropyl)-4-[5-(2,3,6-trideuterio-5-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2-dihydroinden-1-amine?

(1S)-1,3,3,5,6,7-hexadeuterio-N-(1,1-dideuteriopropyl)-4-[5-(2,3,6-trideuterio-5-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2H-inden-1-amine;(1S)-1,3,3,5,6,7-hexadeuterio-N-propyl-4-[5-(2,3,6-trideuterio-5-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2H-inden-1-amine;(1S)-3,3,5,6,7-pentadeuterio-N-(1,1,2,2-tetradeuteriopropyl)-4-[5-(2,3,6-trideuterio-5-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2-dihydroinden-1-amine has a molecular weight of 1239.69 g/mol, XLogP of 17.19, 21 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1,3,3,5,6,7-hexadeuterio-N-(1,1-dideuteriopropyl)-4-[5-(2,3,6-trideuterio-5-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2H-inden-1-amine;(1S)-1,3,3,5,6,7-hexadeuterio-N-propyl-4-[5-(2,3,6-trideuterio-5-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2H-inden-1-amine;(1S)-3,3,5,6,7-pentadeuterio-N-(1,1,2,2-tetradeuteriopropyl)-4-[5-(2,3,6-trideuterio-5-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2-dihydroinden-1-amine is sourced from PubChem (CID 161492890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).