4-[[5-[[1-butyl-3-[cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-2-pyridinyl]oxy]-N-methylbenzamide

C33H45N5O5 — CID 22135976

About 4-[[5-[[1-butyl-3-[cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-2-pyridinyl]oxy]-N-methylbenzamide

4-[[5-[[1-butyl-3-[cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-2-pyridinyl]oxy]-N-methylbenzamide (PubChem CID 22135976) has the molecular formula C33H45N5O5 and a molecular weight of 591.75 g/mol. Its IUPAC name is 4-[[5-[[1-butyl-3-[cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-2-pyridinyl]oxy]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[[5-[[1-butyl-3-[cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-2-pyridinyl]oxy]-N-methylbenzamide
• PubChem CID: 22135976
• Molecular Formula: C33H45N5O5
• Molecular Weight: 591.75 g/mol
• Exact Mass: 591.34
• IUPAC Name: 4-[[5-[[1-butyl-3-[cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-2-pyridinyl]oxy]-N-methylbenzamide
• SMILES: CCCCN1C(=O)C(C(O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)NC)cc3)nc1)CC2
• InChI: InChI=1S/C33H45N5O5/c1-3-4-18-38-31(41)28(29(39)24-8-6-5-7-9-24)36-32(42)33(38)16-19-37(20-17-33)22-23-10-15-27(35-21-23)43-26-13-11-25(12-14-26)30(40)34-2/h10-15,21,24,28-29,39H,3-9,16-20,22H2,1-2H3,(H,34,40)(H,36,42)
• InChIKey: YVMDLAGFIKGIDL-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 124.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.75
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[1-butyl-3-[cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-2-pyridinyl]oxy]-N-methylbenzamide?

The IUPAC name of 4-[[5-[[1-butyl-3-[cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-2-pyridinyl]oxy]-N-methylbenzamide (CID 22135976) is 4-[[5-[[1-butyl-3-[cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-2-pyridinyl]oxy]-N-methylbenzamide.

What is the SMILES notation for 4-[[5-[[1-butyl-3-[cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-2-pyridinyl]oxy]-N-methylbenzamide?

The canonical SMILES for 4-[[5-[[1-butyl-3-[cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-2-pyridinyl]oxy]-N-methylbenzamide is CCCCN1C(=O)C(C(O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)NC)cc3)nc1)CC2.

What is the InChIKey of 4-[[5-[[1-butyl-3-[cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-2-pyridinyl]oxy]-N-methylbenzamide?

The InChIKey is YVMDLAGFIKGIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N5O5/c1-3-4-18-38-31(41)28(29(39)24-8-6-5-7-9-24)36-32(42)33(38)16-19-37(20-17-33)22-23-10-15-27(35-21-23)43-26-13-11-25(12-14-26)30(40)34-2/h10-15,21,24,28-29,39H,3-9,16-20,22H2,1-2H3,(H,34,40)(H,36,42).

What are the key properties of 4-[[5-[[1-butyl-3-[cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-2-pyridinyl]oxy]-N-methylbenzamide?

4-[[5-[[1-butyl-3-[cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-2-pyridinyl]oxy]-N-methylbenzamide has a molecular weight of 591.75 g/mol, XLogP of 3.64, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[[1-butyl-3-[cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-2-pyridinyl]oxy]-N-methylbenzamide is sourced from PubChem (CID 22135976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).