2-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-(1,1-dioxothian-4-yl)acetamide

C28H42N4O5S — CID 130200609

About 2-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-(1,1-dioxothian-4-yl)acetamide

2-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-(1,1-dioxothian-4-yl)acetamide (PubChem CID 130200609) has the molecular formula C28H42N4O5S and a molecular weight of 546.73 g/mol. Its IUPAC name is 2-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-(1,1-dioxothian-4-yl)acetamide.

Molecular Properties

• Compound Name: 2-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-(1,1-dioxothian-4-yl)acetamide
• PubChem CID: 130200609
• Molecular Formula: C28H42N4O5S
• Molecular Weight: 546.73 g/mol
• Exact Mass: 546.29
• IUPAC Name: 2-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-(1,1-dioxothian-4-yl)acetamide
• SMILES: CN(C)C1(c2ccccc2)CCC2(CC1)CN(CC(=O)NC1CCS(=O)(=O)CC1)C(=O)N2CC1(O)CCC1
• InChI: InChI=1S/C28H42N4O5S/c1-30(2)28(22-7-4-3-5-8-22)15-13-26(14-16-28)20-31(25(34)32(26)21-27(35)11-6-12-27)19-24(33)29-23-9-17-38(36,37)18-10-23/h3-5,7-8,23,35H,6,9-21H2,1-2H3,(H,29,33)
• InChIKey: PEJDVPYOVOZNJS-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 110.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.73
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-(1,1-dioxothian-4-yl)acetamide?

The IUPAC name of 2-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-(1,1-dioxothian-4-yl)acetamide (CID 130200609) is 2-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-(1,1-dioxothian-4-yl)acetamide.

What is the SMILES notation for 2-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-(1,1-dioxothian-4-yl)acetamide?

The canonical SMILES for 2-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-(1,1-dioxothian-4-yl)acetamide is CN(C)C1(c2ccccc2)CCC2(CC1)CN(CC(=O)NC1CCS(=O)(=O)CC1)C(=O)N2CC1(O)CCC1.

What is the InChIKey of 2-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-(1,1-dioxothian-4-yl)acetamide?

The InChIKey is PEJDVPYOVOZNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O5S/c1-30(2)28(22-7-4-3-5-8-22)15-13-26(14-16-28)20-31(25(34)32(26)21-27(35)11-6-12-27)19-24(33)29-23-9-17-38(36,37)18-10-23/h3-5,7-8,23,35H,6,9-21H2,1-2H3,(H,29,33).

What are the key properties of 2-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-(1,1-dioxothian-4-yl)acetamide?

2-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-(1,1-dioxothian-4-yl)acetamide has a molecular weight of 546.73 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-(1,1-dioxothian-4-yl)acetamide is sourced from PubChem (CID 130200609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).