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

C30H50N6O4S — CID 25230970

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

[4-(5-butyl-3-morpholin-4-ylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone (PubChem CID 25230970) has the molecular formula C30H50N6O4S and a molecular weight of 590.84 g/mol. Its IUPAC name is [4-(5-butyl-3-morpholin-4-ylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone.

Molecular Properties

• Compound Name: [4-(5-butyl-3-morpholin-4-ylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
• PubChem CID: 25230970
• Molecular Formula: C30H50N6O4S
• Molecular Weight: 590.84 g/mol
• Exact Mass: 590.36
• IUPAC Name: [4-(5-butyl-3-morpholin-4-ylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
• SMILES: CCCCC1CN(S(=O)(=O)N2CCOCC2)CCC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
• InChI: InChI=1S/C30H50N6O4S/c1-5-6-7-26-22-36(41(38,39)35-18-20-40-21-19-35)17-12-30(26)10-15-34(16-11-30)29(4)8-13-33(14-9-29)28(37)27-24(2)31-23-32-25(27)3/h23,26H,5-22H2,1-4H3
• InChIKey: JOHAOFQOOIYPEX-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 99.18 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.84
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [4-(5-butyl-3-morpholin-4-ylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone (CID 25230970) is [4-(5-butyl-3-morpholin-4-ylsulfonyl-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-(5-butyl-3-morpholin-4-ylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone?

The canonical SMILES for [4-(5-butyl-3-morpholin-4-ylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone is CCCCC1CN(S(=O)(=O)N2CCOCC2)CCC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2.

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

The InChIKey is JOHAOFQOOIYPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50N6O4S/c1-5-6-7-26-22-36(41(38,39)35-18-20-40-21-19-35)17-12-30(26)10-15-34(16-11-30)29(4)8-13-33(14-9-29)28(37)27-24(2)31-23-32-25(27)3/h23,26H,5-22H2,1-4H3.

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

[4-(5-butyl-3-morpholin-4-ylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone has a molecular weight of 590.84 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(5-butyl-3-morpholin-4-ylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone is sourced from PubChem (CID 25230970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).