4-[[4-[3-(cyclopropylmethoxy)phenyl]-1-methylpyrazol-3-yl]methyl]-9-(4,6-dimethylpyrimidin-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one

C29H37N7O2 — CID 67979527

About 4-[[4-[3-(cyclopropylmethoxy)phenyl]-1-methylpyrazol-3-yl]methyl]-9-(4,6-dimethylpyrimidin-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one

4-[[4-[3-(cyclopropylmethoxy)phenyl]-1-methylpyrazol-3-yl]methyl]-9-(4,6-dimethylpyrimidin-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one (PubChem CID 67979527) has the molecular formula C29H37N7O2 and a molecular weight of 515.66 g/mol. Its IUPAC name is 4-[[4-[3-(cyclopropylmethoxy)phenyl]-1-methylpyrazol-3-yl]methyl]-9-(4,6-dimethylpyrimidin-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one.

Molecular Properties

• Compound Name: 4-[[4-[3-(cyclopropylmethoxy)phenyl]-1-methylpyrazol-3-yl]methyl]-9-(4,6-dimethylpyrimidin-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one
• PubChem CID: 67979527
• Molecular Formula: C29H37N7O2
• Molecular Weight: 515.66 g/mol
• Exact Mass: 515.30
• IUPAC Name: 4-[[4-[3-(cyclopropylmethoxy)phenyl]-1-methylpyrazol-3-yl]methyl]-9-(4,6-dimethylpyrimidin-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one
• SMILES: Cc1cc(C)nc(N2CCC3(CC2)NCCN(Cc2nn(C)cc2-c2cccc(OCC4CC4)c2)C3=O)n1
• InChI: InChI=1S/C29H37N7O2/c1-20-15-21(2)32-28(31-20)35-12-9-29(10-13-35)27(37)36(14-11-30-29)18-26-25(17-34(3)33-26)23-5-4-6-24(16-23)38-19-22-7-8-22/h4-6,15-17,22,30H,7-14,18-19H2,1-3H3
• InChIKey: JQVWLDFNQUPYAO-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 88.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.66
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-(cyclopropylmethoxy)phenyl]-1-methylpyrazol-3-yl]methyl]-9-(4,6-dimethylpyrimidin-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one?

The IUPAC name of 4-[[4-[3-(cyclopropylmethoxy)phenyl]-1-methylpyrazol-3-yl]methyl]-9-(4,6-dimethylpyrimidin-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one (CID 67979527) is 4-[[4-[3-(cyclopropylmethoxy)phenyl]-1-methylpyrazol-3-yl]methyl]-9-(4,6-dimethylpyrimidin-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one.

What is the SMILES notation for 4-[[4-[3-(cyclopropylmethoxy)phenyl]-1-methylpyrazol-3-yl]methyl]-9-(4,6-dimethylpyrimidin-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one?

The canonical SMILES for 4-[[4-[3-(cyclopropylmethoxy)phenyl]-1-methylpyrazol-3-yl]methyl]-9-(4,6-dimethylpyrimidin-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one is Cc1cc(C)nc(N2CCC3(CC2)NCCN(Cc2nn(C)cc2-c2cccc(OCC4CC4)c2)C3=O)n1.

What is the InChIKey of 4-[[4-[3-(cyclopropylmethoxy)phenyl]-1-methylpyrazol-3-yl]methyl]-9-(4,6-dimethylpyrimidin-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one?

The InChIKey is JQVWLDFNQUPYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O2/c1-20-15-21(2)32-28(31-20)35-12-9-29(10-13-35)27(37)36(14-11-30-29)18-26-25(17-34(3)33-26)23-5-4-6-24(16-23)38-19-22-7-8-22/h4-6,15-17,22,30H,7-14,18-19H2,1-3H3.

What are the key properties of 4-[[4-[3-(cyclopropylmethoxy)phenyl]-1-methylpyrazol-3-yl]methyl]-9-(4,6-dimethylpyrimidin-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one?

4-[[4-[3-(cyclopropylmethoxy)phenyl]-1-methylpyrazol-3-yl]methyl]-9-(4,6-dimethylpyrimidin-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one has a molecular weight of 515.66 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[3-(cyclopropylmethoxy)phenyl]-1-methylpyrazol-3-yl]methyl]-9-(4,6-dimethylpyrimidin-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 67979527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).