[4-[(5R)-5-butyl-3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone

C27H45N5O3S — CID 25231106

About [4-[(5R)-5-butyl-3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone

[4-[(5R)-5-butyl-3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone (PubChem CID 25231106) has the molecular formula C27H45N5O3S and a molecular weight of 519.76 g/mol. Its IUPAC name is [4-[(5R)-5-butyl-3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone.

Molecular Properties

• Compound Name: [4-[(5R)-5-butyl-3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
• PubChem CID: 25231106
• Molecular Formula: C27H45N5O3S
• Molecular Weight: 519.76 g/mol
• Exact Mass: 519.32
• IUPAC Name: [4-[(5R)-5-butyl-3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
• SMILES: CCCC[C@H]1CN(S(C)(=O)=O)CCC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
• InChI: InChI=1S/C27H45N5O3S/c1-6-7-8-23-19-32(36(5,34)35)18-13-27(23)11-16-31(17-12-27)26(4)9-14-30(15-10-26)25(33)24-21(2)28-20-29-22(24)3/h20,23H,6-19H2,1-5H3/t23-/m0/s1
• InChIKey: PPDOJLDYDRQHCV-QHCPKHFHSA-N
• XLogP: 3.64
• TPSA: 86.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.76
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[(5R)-5-butyl-3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone?

The IUPAC name of [4-[(5R)-5-butyl-3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone (CID 25231106) is [4-[(5R)-5-butyl-3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone.

What is the SMILES notation for [4-[(5R)-5-butyl-3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone?

The canonical SMILES for [4-[(5R)-5-butyl-3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone is CCCC[C@H]1CN(S(C)(=O)=O)CCC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2.

What is the InChIKey of [4-[(5R)-5-butyl-3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone?

The InChIKey is PPDOJLDYDRQHCV-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H45N5O3S/c1-6-7-8-23-19-32(36(5,34)35)18-13-27(23)11-16-31(17-12-27)26(4)9-14-30(15-10-26)25(33)24-21(2)28-20-29-22(24)3/h20,23H,6-19H2,1-5H3/t23-/m0/s1.

What are the key properties of [4-[(5R)-5-butyl-3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone?

[4-[(5R)-5-butyl-3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone has a molecular weight of 519.76 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(5R)-5-butyl-3-methylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone is sourced from PubChem (CID 25231106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).