(3aS)-6-[6-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one

C22H20N6O4 — CID 89241328

About (3aS)-6-[6-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one

(3aS)-6-[6-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one (PubChem CID 89241328) has the molecular formula C22H20N6O4 and a molecular weight of 432.44 g/mol. Its IUPAC name is (3aS)-6-[6-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one.

Molecular Properties

• Compound Name: (3aS)-6-[6-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
• PubChem CID: 89241328
• Molecular Formula: C22H20N6O4
• Molecular Weight: 432.44 g/mol
• Exact Mass: 432.15
• IUPAC Name: (3aS)-6-[6-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one
• SMILES: O=C1OC(Cn2ccnn2)[C@@H]2Cc3cc(-c4ccc(C5=NOC(CO)C5)nc4)ccc3N12
• InChI: InChI=1S/C22H20N6O4/c29-12-16-9-18(25-32-16)17-3-1-14(10-23-17)13-2-4-19-15(7-13)8-20-21(31-22(30)28(19)20)11-27-6-5-24-26-27/h1-7,10,16,20-21,29H,8-9,11-12H2/t16?,20-,21?/m0/s1
• InChIKey: YIAFDMCHAZKZKQ-WJAMPBCPSA-N
• XLogP: 1.78
• TPSA: 114.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.44
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3aS)-6-[6-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?

The IUPAC name of (3aS)-6-[6-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one (CID 89241328) is (3aS)-6-[6-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one.

What is the SMILES notation for (3aS)-6-[6-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?

The canonical SMILES for (3aS)-6-[6-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one is O=C1OC(Cn2ccnn2)[C@@H]2Cc3cc(-c4ccc(C5=NOC(CO)C5)nc4)ccc3N12.

What is the InChIKey of (3aS)-6-[6-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?

The InChIKey is YIAFDMCHAZKZKQ-WJAMPBCPSA-N. The full InChI is InChI=1S/C22H20N6O4/c29-12-16-9-18(25-32-16)17-3-1-14(10-23-17)13-2-4-19-15(7-13)8-20-21(31-22(30)28(19)20)11-27-6-5-24-26-27/h1-7,10,16,20-21,29H,8-9,11-12H2/t16?,20-,21?/m0/s1.

What are the key properties of (3aS)-6-[6-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one?

(3aS)-6-[6-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one has a molecular weight of 432.44 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS)-6-[6-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]-3-(triazol-1-ylmethyl)-3a,4-dihydro-3H-[1,3]oxazolo[3,4-a]indol-1-one is sourced from PubChem (CID 89241328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).