2-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-propan-2-yloxy-3H-isoindol-1-one

C21H23N5O3 — CID 127053601

About 2-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-propan-2-yloxy-3H-isoindol-1-one

2-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-propan-2-yloxy-3H-isoindol-1-one (PubChem CID 127053601) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 2-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-propan-2-yloxy-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-propan-2-yloxy-3H-isoindol-1-one
• PubChem CID: 127053601
• Molecular Formula: C21H23N5O3
• Molecular Weight: 393.45 g/mol
• Exact Mass: 393.18
• IUPAC Name: 2-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-propan-2-yloxy-3H-isoindol-1-one
• SMILES: CC(C)Oc1ccc2c(c1)C(=O)N(c1cccc(-c3nncn3[C@H](C)CO)n1)C2
• InChI: InChI=1S/C21H23N5O3/c1-13(2)29-16-8-7-15-10-25(21(28)17(15)9-16)19-6-4-5-18(23-19)20-24-22-12-26(20)14(3)11-27/h4-9,12-14,27H,10-11H2,1-3H3/t14-/m1/s1
• InChIKey: ATENFOTVOKHAOY-CQSZACIVSA-N
• XLogP: 2.84
• TPSA: 93.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.45
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-propan-2-yloxy-3H-isoindol-1-one?

The IUPAC name of 2-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-propan-2-yloxy-3H-isoindol-1-one (CID 127053601) is 2-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-propan-2-yloxy-3H-isoindol-1-one.

What is the SMILES notation for 2-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-propan-2-yloxy-3H-isoindol-1-one?

The canonical SMILES for 2-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-propan-2-yloxy-3H-isoindol-1-one is CC(C)Oc1ccc2c(c1)C(=O)N(c1cccc(-c3nncn3[C@H](C)CO)n1)C2.

What is the InChIKey of 2-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-propan-2-yloxy-3H-isoindol-1-one?

The InChIKey is ATENFOTVOKHAOY-CQSZACIVSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-13(2)29-16-8-7-15-10-25(21(28)17(15)9-16)19-6-4-5-18(23-19)20-24-22-12-26(20)14(3)11-27/h4-9,12-14,27H,10-11H2,1-3H3/t14-/m1/s1.

What are the key properties of 2-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-propan-2-yloxy-3H-isoindol-1-one?

2-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-propan-2-yloxy-3H-isoindol-1-one has a molecular weight of 393.45 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-propan-2-yloxy-3H-isoindol-1-one is sourced from PubChem (CID 127053601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).