5-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one

C33H51N3O4 — CID 87925076

About 5-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one

5-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (PubChem CID 87925076) has the molecular formula C33H51N3O4 and a molecular weight of 553.79 g/mol. Its IUPAC name is 5-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

• Compound Name: 5-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
• PubChem CID: 87925076
• Molecular Formula: C33H51N3O4
• Molecular Weight: 553.79 g/mol
• Exact Mass: 553.39
• IUPAC Name: 5-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
• SMILES: CCCCC1CN(C(O)C2CCCCC2)C(=O)OC12CCN(C1CCN(C(=O)c3c(C)cccc3C)CC1)CC2
• InChI: InChI=1S/C33H51N3O4/c1-4-5-14-27-23-36(30(37)26-12-7-6-8-13-26)32(39)40-33(27)17-21-34(22-18-33)28-15-19-35(20-16-28)31(38)29-24(2)10-9-11-25(29)3/h9-11,26-28,30,37H,4-8,12-23H2,1-3H3
• InChIKey: CPZYQBWOERRPFG-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 73.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.79
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?

The IUPAC name of 5-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (CID 87925076) is 5-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.

What is the SMILES notation for 5-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?

The canonical SMILES for 5-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is CCCCC1CN(C(O)C2CCCCC2)C(=O)OC12CCN(C1CCN(C(=O)c3c(C)cccc3C)CC1)CC2.

What is the InChIKey of 5-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?

The InChIKey is CPZYQBWOERRPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51N3O4/c1-4-5-14-27-23-36(30(37)26-12-7-6-8-13-26)32(39)40-33(27)17-21-34(22-18-33)28-15-19-35(20-16-28)31(38)29-24(2)10-9-11-25(29)3/h9-11,26-28,30,37H,4-8,12-23H2,1-3H3.

What are the key properties of 5-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?

5-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 553.79 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butyl-3-[cyclohexyl(hydroxy)methyl]-9-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 87925076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).