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

C32H51N5O3 — CID 25230769

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

[5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-(oxan-4-yl)methanone (PubChem CID 25230769) has the molecular formula C32H51N5O3 and a molecular weight of 553.79 g/mol. Its IUPAC name is [5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-(oxan-4-yl)methanone.

Molecular Properties

• Compound Name: [5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-(oxan-4-yl)methanone
• PubChem CID: 25230769
• Molecular Formula: C32H51N5O3
• Molecular Weight: 553.79 g/mol
• Exact Mass: 553.40
• IUPAC Name: [5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-(oxan-4-yl)methanone
• SMILES: CCCCC1CN(C(=O)C2CCOCC2)CCC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2
• InChI: InChI=1S/C32H51N5O3/c1-5-6-7-27-22-36(29(38)26-8-20-40-21-9-26)17-12-32(27)13-18-37(19-14-32)31(4)10-15-35(16-11-31)30(39)28-24(2)33-23-34-25(28)3/h23,26-27H,5-22H2,1-4H3
• InChIKey: CTAMMHHPBUPEQT-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 78.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.79
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-(oxan-4-yl)methanone (CID 25230769) is [5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-(oxan-4-yl)methanone.

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

The canonical SMILES for [5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-(oxan-4-yl)methanone is CCCCC1CN(C(=O)C2CCOCC2)CCC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2.

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

The InChIKey is CTAMMHHPBUPEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H51N5O3/c1-5-6-7-27-22-36(29(38)26-8-20-40-21-9-26)17-12-32(27)13-18-37(19-14-32)31(4)10-15-35(16-11-31)30(39)28-24(2)33-23-34-25(28)3/h23,26-27H,5-22H2,1-4H3.

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

[5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-(oxan-4-yl)methanone has a molecular weight of 553.79 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 25230769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).