2-[[(3aR,6R,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-5-propan-2-yl-1,3,4-oxadiazole

C20H28N4O3 — CID 119060719

IUPAC2-[[(3aR,6R,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-5-propan-2-yl-1,3,4-oxadiazole
SMILESCO[C@@]12CC[C@@H](Oc3ccccn3)C[C@@H]1N(Cc1nnc(C(C)C)o1)CC2
InChIInChI=1S/C20H28N4O3/c1-14(2)19-23-22-18(27-19)13-24-11-9-20(25-3)8-7-15(12-16(20)24)26-17-6-4-5-10-21-17/h4-6,10,14-16H,7-9,11-13H2,1-3H3/t15-,16+,20-/m1/s1
InChIKeyVFZJQQJSTXZAGY-GQIGUUNPSA-N
MW372.47 g/mol
LogP3.18
Rot. Bonds6

About 2-[[(3aR,6R,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-5-propan-2-yl-1,3,4-oxadiazole

2-[[(3aR,6R,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-5-propan-2-yl-1,3,4-oxadiazole (PubChem CID 119060719) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-[[(3aR,6R,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-5-propan-2-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[(3aR,6R,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-5-propan-2-yl-1,3,4-oxadiazole
PubChem CID119060719
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name2-[[(3aR,6R,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-5-propan-2-yl-1,3,4-oxadiazole
SMILESCO[C@@]12CC[C@@H](Oc3ccccn3)C[C@@H]1N(Cc1nnc(C(C)C)o1)CC2
InChIInChI=1S/C20H28N4O3/c1-14(2)19-23-22-18(27-19)13-24-11-9-20(25-3)8-7-15(12-16(20)24)26-17-6-4-5-10-21-17/h4-6,10,14-16H,7-9,11-13H2,1-3H3/t15-,16+,20-/m1/s1
InChIKeyVFZJQQJSTXZAGY-GQIGUUNPSA-N
XLogP3.18
TPSA73.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[(3aR,6R,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-5-propan-2-yl-1,3,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,6R,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-5-propan-2-yl-1,3,4-oxadiazole?
The IUPAC name of 2-[[(3aR,6R,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-5-propan-2-yl-1,3,4-oxadiazole (CID 119060719) is 2-[[(3aR,6R,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-5-propan-2-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[(3aR,6R,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-5-propan-2-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-[[(3aR,6R,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-5-propan-2-yl-1,3,4-oxadiazole is CO[C@@]12CC[C@@H](Oc3ccccn3)C[C@@H]1N(Cc1nnc(C(C)C)o1)CC2.
What is the InChIKey of 2-[[(3aR,6R,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-5-propan-2-yl-1,3,4-oxadiazole?
The InChIKey is VFZJQQJSTXZAGY-GQIGUUNPSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-14(2)19-23-22-18(27-19)13-24-11-9-20(25-3)8-7-15(12-16(20)24)26-17-6-4-5-10-21-17/h4-6,10,14-16H,7-9,11-13H2,1-3H3/t15-,16+,20-/m1/s1.
What are the key properties of 2-[[(3aR,6R,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-5-propan-2-yl-1,3,4-oxadiazole?
2-[[(3aR,6R,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-5-propan-2-yl-1,3,4-oxadiazole has a molecular weight of 372.47 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aR,6R,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]-5-propan-2-yl-1,3,4-oxadiazole is sourced from PubChem (CID 119060719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).