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

C24H26N4O2 — CID 161492823

IUPAC(1S)-2,2,3,3,5,6,7-heptadeuterio-N-propyl-4-[5-[2,3,6-trideuterio-4-(2-deuteriopropan-2-yloxy)-5-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-1H-inden-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@@H](NCCC)C([2H])([2H])C2([2H])[2H]
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,10D2,11D2,12D,14D,15D
InChIKeyQNAROKWXUYBILJ-JVCPHJGVSA-N
MW413.57 g/mol
LogP5.73
Rot. Bonds7

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

(1S)-2,2,3,3,5,6,7-heptadeuterio-N-propyl-4-[5-[2,3,6-trideuterio-4-(2-deuteriopropan-2-yloxy)-5-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-1H-inden-1-amine (PubChem CID 161492823) has the molecular formula C24H26N4O2 and a molecular weight of 413.57 g/mol. Its IUPAC name is (1S)-2,2,3,3,5,6,7-heptadeuterio-N-propyl-4-[5-[2,3,6-trideuterio-4-(2-deuteriopropan-2-yloxy)-5-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-1H-inden-1-amine.

Molecular Properties

Compound Name(1S)-2,2,3,3,5,6,7-heptadeuterio-N-propyl-4-[5-[2,3,6-trideuterio-4-(2-deuteriopropan-2-yloxy)-5-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-1H-inden-1-amine
PubChem CID161492823
Molecular FormulaC24H26N4O2
Molecular Weight413.57 g/mol
Exact Mass413.27
IUPAC Name(1S)-2,2,3,3,5,6,7-heptadeuterio-N-propyl-4-[5-[2,3,6-trideuterio-4-(2-deuteriopropan-2-yloxy)-5-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-1H-inden-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@@H](NCCC)C([2H])([2H])C2([2H])[2H]
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,10D2,11D2,12D,14D,15D
InChIKeyQNAROKWXUYBILJ-JVCPHJGVSA-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 ≤ 500413.57
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)-2,2,3,3,5,6,7-heptadeuterio-N-propyl-4-[5-[2,3,6-trideuterio-4-(2-deuteriopropan-2-yloxy)-5-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-1H-inden-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-2,2,3,3,5,6,7-heptadeuterio-N-propyl-4-[5-[2,3,6-trideuterio-4-(2-deuteriopropan-2-yloxy)-5-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-1H-inden-1-amine?
The IUPAC name of (1S)-2,2,3,3,5,6,7-heptadeuterio-N-propyl-4-[5-[2,3,6-trideuterio-4-(2-deuteriopropan-2-yloxy)-5-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-1H-inden-1-amine (CID 161492823) is (1S)-2,2,3,3,5,6,7-heptadeuterio-N-propyl-4-[5-[2,3,6-trideuterio-4-(2-deuteriopropan-2-yloxy)-5-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-1H-inden-1-amine.
What is the SMILES notation for (1S)-2,2,3,3,5,6,7-heptadeuterio-N-propyl-4-[5-[2,3,6-trideuterio-4-(2-deuteriopropan-2-yloxy)-5-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-1H-inden-1-amine?
The canonical SMILES for (1S)-2,2,3,3,5,6,7-heptadeuterio-N-propyl-4-[5-[2,3,6-trideuterio-4-(2-deuteriopropan-2-yloxy)-5-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-1H-inden-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@@H](NCCC)C([2H])([2H])C2([2H])[2H].
What is the InChIKey of (1S)-2,2,3,3,5,6,7-heptadeuterio-N-propyl-4-[5-[2,3,6-trideuterio-4-(2-deuteriopropan-2-yloxy)-5-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-1H-inden-1-amine?
The InChIKey is QNAROKWXUYBILJ-JVCPHJGVSA-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,10D2,11D2,12D,14D,15D.
What are the key properties of (1S)-2,2,3,3,5,6,7-heptadeuterio-N-propyl-4-[5-[2,3,6-trideuterio-4-(2-deuteriopropan-2-yloxy)-5-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-1H-inden-1-amine?
(1S)-2,2,3,3,5,6,7-heptadeuterio-N-propyl-4-[5-[2,3,6-trideuterio-4-(2-deuteriopropan-2-yloxy)-5-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-1H-inden-1-amine has a molecular weight of 413.57 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)-2,2,3,3,5,6,7-heptadeuterio-N-propyl-4-[5-[2,3,6-trideuterio-4-(2-deuteriopropan-2-yloxy)-5-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-1H-inden-1-amine is sourced from PubChem (CID 161492823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).