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

C32H53N5O2 — CID 25230969

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

[4-[5-butyl-3-(oxan-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-9-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone (PubChem CID 25230969) has the molecular formula C32H53N5O2 and a molecular weight of 539.81 g/mol. Its IUPAC name is [4-[5-butyl-3-(oxan-4-ylmethyl)-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-(oxan-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-9-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
• PubChem CID: 25230969
• Molecular Formula: C32H53N5O2
• Molecular Weight: 539.81 g/mol
• Exact Mass: 539.42
• IUPAC Name: [4-[5-butyl-3-(oxan-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-9-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
• SMILES: CCCCC1CN(CC2CCOCC2)CCC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
• InChI: InChI=1S/C32H53N5O2/c1-5-6-7-28-23-35(22-27-8-20-39-21-9-27)15-12-32(28)13-18-37(19-14-32)31(4)10-16-36(17-11-31)30(38)29-25(2)33-24-34-26(29)3/h24,27-28H,5-23H2,1-4H3
• InChIKey: GJIANMVZCSNYHP-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 61.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.81
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[5-butyl-3-(oxan-4-ylmethyl)-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-(oxan-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-9-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone (CID 25230969) is [4-[5-butyl-3-(oxan-4-ylmethyl)-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-(oxan-4-ylmethyl)-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-(oxan-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-9-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone is CCCCC1CN(CC2CCOCC2)CCC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2.

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

The InChIKey is GJIANMVZCSNYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H53N5O2/c1-5-6-7-28-23-35(22-27-8-20-39-21-9-27)15-12-32(28)13-18-37(19-14-32)31(4)10-16-36(17-11-31)30(38)29-25(2)33-24-34-26(29)3/h24,27-28H,5-23H2,1-4H3.

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

[4-[5-butyl-3-(oxan-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-9-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone has a molecular weight of 539.81 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-butyl-3-(oxan-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-9-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone is sourced from PubChem (CID 25230969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).