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

C28H39N7O4 — CID 155922152

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

1-[(3-methoxyphenyl)methyl]-3-(4-methoxy-5-pyrazolidin-4-ylpyrimidin-2-yl)-8-(3-methylbutanoyl)-1,3,8-triazaspiro[4.5]decan-2-one (PubChem CID 155922152) has the molecular formula C28H39N7O4 and a molecular weight of 537.67 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-3-(4-methoxy-5-pyrazolidin-4-ylpyrimidin-2-yl)-8-(3-methylbutanoyl)-1,3,8-triazaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: 1-[(3-methoxyphenyl)methyl]-3-(4-methoxy-5-pyrazolidin-4-ylpyrimidin-2-yl)-8-(3-methylbutanoyl)-1,3,8-triazaspiro[4.5]decan-2-one
• PubChem CID: 155922152
• Molecular Formula: C28H39N7O4
• Molecular Weight: 537.67 g/mol
• Exact Mass: 537.31
• IUPAC Name: 1-[(3-methoxyphenyl)methyl]-3-(4-methoxy-5-pyrazolidin-4-ylpyrimidin-2-yl)-8-(3-methylbutanoyl)-1,3,8-triazaspiro[4.5]decan-2-one
• SMILES: COc1cccc(CN2C(=O)N(c3ncc(C4CNNC4)c(OC)n3)CC23CCN(C(=O)CC(C)C)CC3)c1
• InChI: InChI=1S/C28H39N7O4/c1-19(2)12-24(36)33-10-8-28(9-11-33)18-34(27(37)35(28)17-20-6-5-7-22(13-20)38-3)26-29-16-23(25(32-26)39-4)21-14-30-31-15-21/h5-7,13,16,19,21,30-31H,8-12,14-15,17-18H2,1-4H3
• InChIKey: MQQFHIAKFYSZKO-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 112.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.67
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[(3-methoxyphenyl)methyl]-3-(4-methoxy-5-pyrazolidin-4-ylpyrimidin-2-yl)-8-(3-methylbutanoyl)-1,3,8-triazaspiro[4.5]decan-2-one (CID 155922152) is 1-[(3-methoxyphenyl)methyl]-3-(4-methoxy-5-pyrazolidin-4-ylpyrimidin-2-yl)-8-(3-methylbutanoyl)-1,3,8-triazaspiro[4.5]decan-2-one.

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

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

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

The InChIKey is MQQFHIAKFYSZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N7O4/c1-19(2)12-24(36)33-10-8-28(9-11-33)18-34(27(37)35(28)17-20-6-5-7-22(13-20)38-3)26-29-16-23(25(32-26)39-4)21-14-30-31-15-21/h5-7,13,16,19,21,30-31H,8-12,14-15,17-18H2,1-4H3.

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

1-[(3-methoxyphenyl)methyl]-3-(4-methoxy-5-pyrazolidin-4-ylpyrimidin-2-yl)-8-(3-methylbutanoyl)-1,3,8-triazaspiro[4.5]decan-2-one has a molecular weight of 537.67 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-methoxyphenyl)methyl]-3-(4-methoxy-5-pyrazolidin-4-ylpyrimidin-2-yl)-8-(3-methylbutanoyl)-1,3,8-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 155922152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).