(5R)-6-acetyl-2-[(4-methoxyphenyl)methyl]-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one

C21H27N5O3 — CID 97373688

About (5R)-6-acetyl-2-[(4-methoxyphenyl)methyl]-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one

(5R)-6-acetyl-2-[(4-methoxyphenyl)methyl]-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one (PubChem CID 97373688) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is (5R)-6-acetyl-2-[(4-methoxyphenyl)methyl]-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one.

Molecular Properties

• Compound Name: (5R)-6-acetyl-2-[(4-methoxyphenyl)methyl]-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one
• PubChem CID: 97373688
• Molecular Formula: C21H27N5O3
• Molecular Weight: 397.48 g/mol
• Exact Mass: 397.21
• IUPAC Name: (5R)-6-acetyl-2-[(4-methoxyphenyl)methyl]-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one
• SMILES: COc1ccc(CN2CC[C@@]3(C2)CN(c2cnn(C)c2)C(=O)CN3C(C)=O)cc1
• InChI: InChI=1S/C21H27N5O3/c1-16(27)26-13-20(28)25(18-10-22-23(2)12-18)15-21(26)8-9-24(14-21)11-17-4-6-19(29-3)7-5-17/h4-7,10,12H,8-9,11,13-15H2,1-3H3/t21-/m1/s1
• InChIKey: YJVVQEBWBUKKDH-OAQYLSRUSA-N
• XLogP: 1.27
• TPSA: 70.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.48
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (5R)-6-acetyl-2-[(4-methoxyphenyl)methyl]-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one?

The IUPAC name of (5R)-6-acetyl-2-[(4-methoxyphenyl)methyl]-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one (CID 97373688) is (5R)-6-acetyl-2-[(4-methoxyphenyl)methyl]-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one.

What is the SMILES notation for (5R)-6-acetyl-2-[(4-methoxyphenyl)methyl]-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one?

The canonical SMILES for (5R)-6-acetyl-2-[(4-methoxyphenyl)methyl]-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one is COc1ccc(CN2CC[C@@]3(C2)CN(c2cnn(C)c2)C(=O)CN3C(C)=O)cc1.

What is the InChIKey of (5R)-6-acetyl-2-[(4-methoxyphenyl)methyl]-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one?

The InChIKey is YJVVQEBWBUKKDH-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-16(27)26-13-20(28)25(18-10-22-23(2)12-18)15-21(26)8-9-24(14-21)11-17-4-6-19(29-3)7-5-17/h4-7,10,12H,8-9,11,13-15H2,1-3H3/t21-/m1/s1.

What are the key properties of (5R)-6-acetyl-2-[(4-methoxyphenyl)methyl]-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one?

(5R)-6-acetyl-2-[(4-methoxyphenyl)methyl]-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one has a molecular weight of 397.48 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-6-acetyl-2-[(4-methoxyphenyl)methyl]-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one is sourced from PubChem (CID 97373688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).