1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3,3-dimethyl-1H-isoindole

C22H28ClN3O2 — CID 176906590

About 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3,3-dimethyl-1H-isoindole

1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3,3-dimethyl-1H-isoindole (PubChem CID 176906590) has the molecular formula C22H28ClN3O2 and a molecular weight of 401.94 g/mol. Its IUPAC name is 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3,3-dimethyl-1H-isoindole.

Molecular Properties

• Compound Name: 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3,3-dimethyl-1H-isoindole
• PubChem CID: 176906590
• Molecular Formula: C22H28ClN3O2
• Molecular Weight: 401.94 g/mol
• Exact Mass: 401.19
• IUPAC Name: 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3,3-dimethyl-1H-isoindole
• SMILES: Cn1ncc(Cl)c1CC1c2ccccc2C(C)(C)N1CC1CC2(C1)OCCO2
• InChI: InChI=1S/C22H28ClN3O2/c1-21(2)17-7-5-4-6-16(17)19(10-20-18(23)13-24-25(20)3)26(21)14-15-11-22(12-15)27-8-9-28-22/h4-7,13,15,19H,8-12,14H2,1-3H3
• InChIKey: YGZUBKUCEOIARU-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 39.52 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.94
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3,3-dimethyl-1H-isoindole?

The IUPAC name of 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3,3-dimethyl-1H-isoindole (CID 176906590) is 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3,3-dimethyl-1H-isoindole.

What is the SMILES notation for 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3,3-dimethyl-1H-isoindole?

The canonical SMILES for 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3,3-dimethyl-1H-isoindole is Cn1ncc(Cl)c1CC1c2ccccc2C(C)(C)N1CC1CC2(C1)OCCO2.

What is the InChIKey of 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3,3-dimethyl-1H-isoindole?

The InChIKey is YGZUBKUCEOIARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O2/c1-21(2)17-7-5-4-6-16(17)19(10-20-18(23)13-24-25(20)3)26(21)14-15-11-22(12-15)27-8-9-28-22/h4-7,13,15,19H,8-12,14H2,1-3H3.

What are the key properties of 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3,3-dimethyl-1H-isoindole?

1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3,3-dimethyl-1H-isoindole has a molecular weight of 401.94 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3,3-dimethyl-1H-isoindole is sourced from PubChem (CID 176906590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).