5-(3,3-dimethylcyclobutyl)-3-methylidene-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindole

C25H29N5 — CID 153387099

About 5-(3,3-dimethylcyclobutyl)-3-methylidene-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindole

5-(3,3-dimethylcyclobutyl)-3-methylidene-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindole (PubChem CID 153387099) has the molecular formula C25H29N5 and a molecular weight of 399.54 g/mol. Its IUPAC name is 5-(3,3-dimethylcyclobutyl)-3-methylidene-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindole.

Molecular Properties

• Compound Name: 5-(3,3-dimethylcyclobutyl)-3-methylidene-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindole
• PubChem CID: 153387099
• Molecular Formula: C25H29N5
• Molecular Weight: 399.54 g/mol
• Exact Mass: 399.24
• IUPAC Name: 5-(3,3-dimethylcyclobutyl)-3-methylidene-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindole
• SMILES: C=C1c2cc(C3CC(C)(C)C3)ccc2CN1c1cccc(-c2nncn2C(C)C)n1
• InChI: InChI=1S/C25H29N5/c1-16(2)30-15-26-28-24(30)22-7-6-8-23(27-22)29-14-19-10-9-18(11-21(19)17(29)3)20-12-25(4,5)13-20/h6-11,15-16,20H,3,12-14H2,1-2,4-5H3
• InChIKey: NDYJBKFBLRSUGU-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 46.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.54
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethylcyclobutyl)-3-methylidene-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindole?

The IUPAC name of 5-(3,3-dimethylcyclobutyl)-3-methylidene-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindole (CID 153387099) is 5-(3,3-dimethylcyclobutyl)-3-methylidene-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindole.

What is the SMILES notation for 5-(3,3-dimethylcyclobutyl)-3-methylidene-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindole?

The canonical SMILES for 5-(3,3-dimethylcyclobutyl)-3-methylidene-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindole is C=C1c2cc(C3CC(C)(C)C3)ccc2CN1c1cccc(-c2nncn2C(C)C)n1.

What is the InChIKey of 5-(3,3-dimethylcyclobutyl)-3-methylidene-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindole?

The InChIKey is NDYJBKFBLRSUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5/c1-16(2)30-15-26-28-24(30)22-7-6-8-23(27-22)29-14-19-10-9-18(11-21(19)17(29)3)20-12-25(4,5)13-20/h6-11,15-16,20H,3,12-14H2,1-2,4-5H3.

What are the key properties of 5-(3,3-dimethylcyclobutyl)-3-methylidene-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindole?

5-(3,3-dimethylcyclobutyl)-3-methylidene-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindole has a molecular weight of 399.54 g/mol, XLogP of 5.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,3-dimethylcyclobutyl)-3-methylidene-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindole is sourced from PubChem (CID 153387099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).