1-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methoxyphenyl)ethanone

C23H31ClN4O2 — CID 5170903

About 1-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methoxyphenyl)ethanone

1-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methoxyphenyl)ethanone (PubChem CID 5170903) has the molecular formula C23H31ClN4O2 and a molecular weight of 430.98 g/mol. Its IUPAC name is 1-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methoxyphenyl)ethanone.

Molecular Properties

• Compound Name: 1-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methoxyphenyl)ethanone
• PubChem CID: 5170903
• Molecular Formula: C23H31ClN4O2
• Molecular Weight: 430.98 g/mol
• Exact Mass: 430.21
• IUPAC Name: 1-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methoxyphenyl)ethanone
• SMILES: COc1cccc(CC(=O)N2CCC3(CCN(Cc4c(C)nn(C)c4Cl)C3)CC2)c1
• InChI: InChI=1S/C23H31ClN4O2/c1-17-20(22(24)26(2)25-17)15-27-10-7-23(16-27)8-11-28(12-9-23)21(29)14-18-5-4-6-19(13-18)30-3/h4-6,13H,7-12,14-16H2,1-3H3
• InChIKey: UGSSNOLJYDWVPR-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 50.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.98
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methoxyphenyl)ethanone?

The IUPAC name of 1-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methoxyphenyl)ethanone (CID 5170903) is 1-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methoxyphenyl)ethanone.

What is the SMILES notation for 1-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methoxyphenyl)ethanone?

The canonical SMILES for 1-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methoxyphenyl)ethanone is COc1cccc(CC(=O)N2CCC3(CCN(Cc4c(C)nn(C)c4Cl)C3)CC2)c1.

What is the InChIKey of 1-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methoxyphenyl)ethanone?

The InChIKey is UGSSNOLJYDWVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN4O2/c1-17-20(22(24)26(2)25-17)15-27-10-7-23(16-27)8-11-28(12-9-23)21(29)14-18-5-4-6-19(13-18)30-3/h4-6,13H,7-12,14-16H2,1-3H3.

What are the key properties of 1-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methoxyphenyl)ethanone?

1-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methoxyphenyl)ethanone has a molecular weight of 430.98 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methoxyphenyl)ethanone is sourced from PubChem (CID 5170903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).