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

C24H26N4O2 — CID 161492811

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

(1S)-1,2,2,5,6,7-hexadeuterio-N-propyl-4-[5-(2,3,6-trideuterio-5-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-amine (PubChem CID 161492811) has the molecular formula C24H26N4O2 and a molecular weight of 411.55 g/mol. Its IUPAC name is (1S)-1,2,2,5,6,7-hexadeuterio-N-propyl-4-[5-(2,3,6-trideuterio-5-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-amine.

Molecular Properties

• Compound Name: (1S)-1,2,2,5,6,7-hexadeuterio-N-propyl-4-[5-(2,3,6-trideuterio-5-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-amine
• PubChem CID: 161492811
• Molecular Formula: C24H26N4O2
• Molecular Weight: 411.55 g/mol
• Exact Mass: 411.26
• IUPAC Name: (1S)-1,2,2,5,6,7-hexadeuterio-N-propyl-4-[5-(2,3,6-trideuterio-5-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-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@@]([2H])(NCCC)C([2H])([2H])C2
• 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/i6D,7D,8D,9D,11D2,12D,14D,20D
• InChIKey: QNAROKWXUYBILJ-GGHCFBIGSA-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	411.55
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)-1,2,2,5,6,7-hexadeuterio-N-propyl-4-[5-(2,3,6-trideuterio-5-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-amine?

The IUPAC name of (1S)-1,2,2,5,6,7-hexadeuterio-N-propyl-4-[5-(2,3,6-trideuterio-5-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-amine (CID 161492811) is (1S)-1,2,2,5,6,7-hexadeuterio-N-propyl-4-[5-(2,3,6-trideuterio-5-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-amine.

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

The canonical SMILES for (1S)-1,2,2,5,6,7-hexadeuterio-N-propyl-4-[5-(2,3,6-trideuterio-5-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-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@@]([2H])(NCCC)C([2H])([2H])C2.

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

The InChIKey is QNAROKWXUYBILJ-GGHCFBIGSA-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/i6D,7D,8D,9D,11D2,12D,14D,20D.

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

(1S)-1,2,2,5,6,7-hexadeuterio-N-propyl-4-[5-(2,3,6-trideuterio-5-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-amine has a molecular weight of 411.55 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)-1,2,2,5,6,7-hexadeuterio-N-propyl-4-[5-(2,3,6-trideuterio-5-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-amine is sourced from PubChem (CID 161492811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).