[4-(5-butyl-3-pyridin-2-ylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone

C31H46N6O3S — CID 25230826

About [4-(5-butyl-3-pyridin-2-ylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone

[4-(5-butyl-3-pyridin-2-ylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone (PubChem CID 25230826) has the molecular formula C31H46N6O3S and a molecular weight of 582.82 g/mol. Its IUPAC name is [4-(5-butyl-3-pyridin-2-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-pyridin-2-ylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
• PubChem CID: 25230826
• Molecular Formula: C31H46N6O3S
• Molecular Weight: 582.82 g/mol
• Exact Mass: 582.34
• IUPAC Name: [4-(5-butyl-3-pyridin-2-ylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
• SMILES: CCCCC1CN(S(=O)(=O)c2ccccn2)CCC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
• InChI: InChI=1S/C31H46N6O3S/c1-5-6-9-26-22-37(41(39,40)27-10-7-8-16-32-27)21-15-31(26)13-19-36(20-14-31)30(4)11-17-35(18-12-30)29(38)28-24(2)33-23-34-25(28)3/h7-8,10,16,23,26H,5-6,9,11-15,17-22H2,1-4H3
• InChIKey: QVRQWLWUNXYUTA-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 99.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.82
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-(5-butyl-3-pyridin-2-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-pyridin-2-ylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone (CID 25230826) is [4-(5-butyl-3-pyridin-2-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-pyridin-2-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-pyridin-2-ylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone is CCCCC1CN(S(=O)(=O)c2ccccn2)CCC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2.

What is the InChIKey of [4-(5-butyl-3-pyridin-2-ylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone?

The InChIKey is QVRQWLWUNXYUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N6O3S/c1-5-6-9-26-22-37(41(39,40)27-10-7-8-16-32-27)21-15-31(26)13-19-36(20-14-31)30(4)11-17-35(18-12-30)29(38)28-24(2)33-23-34-25(28)3/h7-8,10,16,23,26H,5-6,9,11-15,17-22H2,1-4H3.

What are the key properties of [4-(5-butyl-3-pyridin-2-ylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone?

[4-(5-butyl-3-pyridin-2-ylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone has a molecular weight of 582.82 g/mol, XLogP of 4.47, 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-pyridin-2-ylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone is sourced from PubChem (CID 25230826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).