8-(3-hydroxy-2,2-dimethylpropanoyl)-1-[(3-methoxyphenyl)methyl]-3-(4-methoxy-5-pyrazolidin-4-ylpyrimidin-2-yl)-1,3,8-triazaspiro[4.5]decan-2-one

C28H39N7O5 — CID 155922149

About 8-(3-hydroxy-2,2-dimethylpropanoyl)-1-[(3-methoxyphenyl)methyl]-3-(4-methoxy-5-pyrazolidin-4-ylpyrimidin-2-yl)-1,3,8-triazaspiro[4.5]decan-2-one

8-(3-hydroxy-2,2-dimethylpropanoyl)-1-[(3-methoxyphenyl)methyl]-3-(4-methoxy-5-pyrazolidin-4-ylpyrimidin-2-yl)-1,3,8-triazaspiro[4.5]decan-2-one (PubChem CID 155922149) has the molecular formula C28H39N7O5 and a molecular weight of 553.66 g/mol. Its IUPAC name is 8-(3-hydroxy-2,2-dimethylpropanoyl)-1-[(3-methoxyphenyl)methyl]-3-(4-methoxy-5-pyrazolidin-4-ylpyrimidin-2-yl)-1,3,8-triazaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: 8-(3-hydroxy-2,2-dimethylpropanoyl)-1-[(3-methoxyphenyl)methyl]-3-(4-methoxy-5-pyrazolidin-4-ylpyrimidin-2-yl)-1,3,8-triazaspiro[4.5]decan-2-one
• PubChem CID: 155922149
• Molecular Formula: C28H39N7O5
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.30
• IUPAC Name: 8-(3-hydroxy-2,2-dimethylpropanoyl)-1-[(3-methoxyphenyl)methyl]-3-(4-methoxy-5-pyrazolidin-4-ylpyrimidin-2-yl)-1,3,8-triazaspiro[4.5]decan-2-one
• SMILES: COc1cccc(CN2C(=O)N(c3ncc(C4CNNC4)c(OC)n3)CC23CCN(C(=O)C(C)(C)CO)CC3)c1
• InChI: InChI=1S/C28H39N7O5/c1-27(2,18-36)24(37)33-10-8-28(9-11-33)17-34(26(38)35(28)16-19-6-5-7-21(12-19)39-3)25-29-15-22(23(32-25)40-4)20-13-30-31-14-20/h5-7,12,15,20,30-31,36H,8-11,13-14,16-18H2,1-4H3
• InChIKey: AVPASUFNZIMPHB-UHFFFAOYSA-N
• XLogP: 1.51
• TPSA: 132.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-(3-hydroxy-2,2-dimethylpropanoyl)-1-[(3-methoxyphenyl)methyl]-3-(4-methoxy-5-pyrazolidin-4-ylpyrimidin-2-yl)-1,3,8-triazaspiro[4.5]decan-2-one?

The IUPAC name of 8-(3-hydroxy-2,2-dimethylpropanoyl)-1-[(3-methoxyphenyl)methyl]-3-(4-methoxy-5-pyrazolidin-4-ylpyrimidin-2-yl)-1,3,8-triazaspiro[4.5]decan-2-one (CID 155922149) is 8-(3-hydroxy-2,2-dimethylpropanoyl)-1-[(3-methoxyphenyl)methyl]-3-(4-methoxy-5-pyrazolidin-4-ylpyrimidin-2-yl)-1,3,8-triazaspiro[4.5]decan-2-one.

What is the SMILES notation for 8-(3-hydroxy-2,2-dimethylpropanoyl)-1-[(3-methoxyphenyl)methyl]-3-(4-methoxy-5-pyrazolidin-4-ylpyrimidin-2-yl)-1,3,8-triazaspiro[4.5]decan-2-one?

The canonical SMILES for 8-(3-hydroxy-2,2-dimethylpropanoyl)-1-[(3-methoxyphenyl)methyl]-3-(4-methoxy-5-pyrazolidin-4-ylpyrimidin-2-yl)-1,3,8-triazaspiro[4.5]decan-2-one is COc1cccc(CN2C(=O)N(c3ncc(C4CNNC4)c(OC)n3)CC23CCN(C(=O)C(C)(C)CO)CC3)c1.

What is the InChIKey of 8-(3-hydroxy-2,2-dimethylpropanoyl)-1-[(3-methoxyphenyl)methyl]-3-(4-methoxy-5-pyrazolidin-4-ylpyrimidin-2-yl)-1,3,8-triazaspiro[4.5]decan-2-one?

The InChIKey is AVPASUFNZIMPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N7O5/c1-27(2,18-36)24(37)33-10-8-28(9-11-33)17-34(26(38)35(28)16-19-6-5-7-21(12-19)39-3)25-29-15-22(23(32-25)40-4)20-13-30-31-14-20/h5-7,12,15,20,30-31,36H,8-11,13-14,16-18H2,1-4H3.

What are the key properties of 8-(3-hydroxy-2,2-dimethylpropanoyl)-1-[(3-methoxyphenyl)methyl]-3-(4-methoxy-5-pyrazolidin-4-ylpyrimidin-2-yl)-1,3,8-triazaspiro[4.5]decan-2-one?

8-(3-hydroxy-2,2-dimethylpropanoyl)-1-[(3-methoxyphenyl)methyl]-3-(4-methoxy-5-pyrazolidin-4-ylpyrimidin-2-yl)-1,3,8-triazaspiro[4.5]decan-2-one has a molecular weight of 553.66 g/mol, XLogP of 1.51, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3-hydroxy-2,2-dimethylpropanoyl)-1-[(3-methoxyphenyl)methyl]-3-(4-methoxy-5-pyrazolidin-4-ylpyrimidin-2-yl)-1,3,8-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 155922149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).