(1S)-1,5,6,7-tetradeuterio-N-propyl-4-[5-[2,3,6-trideuterio-4-(2-deuteriopropan-2-yloxy)-5-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-amine

C24H26N4O2 — CID 161492835

IUPAC(1S)-1,5,6,7-tetradeuterio-N-propyl-4-[5-[2,3,6-trideuterio-4-(2-deuteriopropan-2-yloxy)-5-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-amine
SMILES[2H]c1c([2H])c(-c2noc(-c3c([2H])c([2H])c(OC([2H])(C)C)c([N+]#[C-])c3[2H])n2)c2c(c1[2H])[C@@]([2H])(NCCC)CC2
InChIInChI=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,12D,14D,15D,20D
InChIKeyQNAROKWXUYBILJ-CUJZEDBASA-N
MW410.55 g/mol
LogP5.73
Rot. Bonds7

About (1S)-1,5,6,7-tetradeuterio-N-propyl-4-[5-[2,3,6-trideuterio-4-(2-deuteriopropan-2-yloxy)-5-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-amine

(1S)-1,5,6,7-tetradeuterio-N-propyl-4-[5-[2,3,6-trideuterio-4-(2-deuteriopropan-2-yloxy)-5-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-amine (PubChem CID 161492835) has the molecular formula C24H26N4O2 and a molecular weight of 410.55 g/mol. Its IUPAC name is (1S)-1,5,6,7-tetradeuterio-N-propyl-4-[5-[2,3,6-trideuterio-4-(2-deuteriopropan-2-yloxy)-5-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-amine.

Molecular Properties

Compound Name(1S)-1,5,6,7-tetradeuterio-N-propyl-4-[5-[2,3,6-trideuterio-4-(2-deuteriopropan-2-yloxy)-5-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-amine
PubChem CID161492835
Molecular FormulaC24H26N4O2
Molecular Weight410.55 g/mol
Exact Mass410.26
IUPAC Name(1S)-1,5,6,7-tetradeuterio-N-propyl-4-[5-[2,3,6-trideuterio-4-(2-deuteriopropan-2-yloxy)-5-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-amine
SMILES[2H]c1c([2H])c(-c2noc(-c3c([2H])c([2H])c(OC([2H])(C)C)c([N+]#[C-])c3[2H])n2)c2c(c1[2H])[C@@]([2H])(NCCC)CC2
InChIInChI=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,12D,14D,15D,20D
InChIKeyQNAROKWXUYBILJ-CUJZEDBASA-N
XLogP5.73
TPSA64.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.55
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S)-1,5,6,7-tetradeuterio-N-propyl-4-[5-[2,3,6-trideuterio-4-(2-deuteriopropan-2-yloxy)-5-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1,5,6,7-tetradeuterio-N-propyl-4-[5-[2,3,6-trideuterio-4-(2-deuteriopropan-2-yloxy)-5-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-amine?
The IUPAC name of (1S)-1,5,6,7-tetradeuterio-N-propyl-4-[5-[2,3,6-trideuterio-4-(2-deuteriopropan-2-yloxy)-5-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-amine (CID 161492835) is (1S)-1,5,6,7-tetradeuterio-N-propyl-4-[5-[2,3,6-trideuterio-4-(2-deuteriopropan-2-yloxy)-5-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-amine.
What is the SMILES notation for (1S)-1,5,6,7-tetradeuterio-N-propyl-4-[5-[2,3,6-trideuterio-4-(2-deuteriopropan-2-yloxy)-5-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-amine?
The canonical SMILES for (1S)-1,5,6,7-tetradeuterio-N-propyl-4-[5-[2,3,6-trideuterio-4-(2-deuteriopropan-2-yloxy)-5-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-amine is [2H]c1c([2H])c(-c2noc(-c3c([2H])c([2H])c(OC([2H])(C)C)c([N+]#[C-])c3[2H])n2)c2c(c1[2H])[C@@]([2H])(NCCC)CC2.
What is the InChIKey of (1S)-1,5,6,7-tetradeuterio-N-propyl-4-[5-[2,3,6-trideuterio-4-(2-deuteriopropan-2-yloxy)-5-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-amine?
The InChIKey is QNAROKWXUYBILJ-CUJZEDBASA-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,12D,14D,15D,20D.
What are the key properties of (1S)-1,5,6,7-tetradeuterio-N-propyl-4-[5-[2,3,6-trideuterio-4-(2-deuteriopropan-2-yloxy)-5-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-amine?
(1S)-1,5,6,7-tetradeuterio-N-propyl-4-[5-[2,3,6-trideuterio-4-(2-deuteriopropan-2-yloxy)-5-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-amine has a molecular weight of 410.55 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)-1,5,6,7-tetradeuterio-N-propyl-4-[5-[2,3,6-trideuterio-4-(2-deuteriopropan-2-yloxy)-5-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-amine is sourced from PubChem (CID 161492835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).