4-[4-[[(3S)-1-butyl-3-(hydroxymethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride

C28H37ClN4O5 — CID 23577529

About 4-[4-[[(3S)-1-butyl-3-(hydroxymethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride

4-[4-[[(3S)-1-butyl-3-(hydroxymethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride (PubChem CID 23577529) has the molecular formula C28H37ClN4O5 and a molecular weight of 545.08 g/mol. Its IUPAC name is 4-[4-[[(3S)-1-butyl-3-(hydroxymethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-[4-[[(3S)-1-butyl-3-(hydroxymethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride
• PubChem CID: 23577529
• Molecular Formula: C28H37ClN4O5
• Molecular Weight: 545.08 g/mol
• Exact Mass: 544.25
• IUPAC Name: 4-[4-[[(3S)-1-butyl-3-(hydroxymethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride
• SMILES: CCCCN1C(=O)[C@H](CO)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)NC)cc3)cc1)CC2.Cl
• InChI: InChI=1S/C28H36N4O5.ClH/c1-3-4-15-32-26(35)24(19-33)30-27(36)28(32)13-16-31(17-14-28)18-20-5-9-22(10-6-20)37-23-11-7-21(8-12-23)25(34)29-2;/h5-12,24,33H,3-4,13-19H2,1-2H3,(H,29,34)(H,30,36);1H/t24-;/m0./s1
• InChIKey: CUYAMHOHMUQZRU-JIDHJSLPSA-N
• XLogP: 2.71
• TPSA: 111.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.08
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(3S)-1-butyl-3-(hydroxymethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride?

The IUPAC name of 4-[4-[[(3S)-1-butyl-3-(hydroxymethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride (CID 23577529) is 4-[4-[[(3S)-1-butyl-3-(hydroxymethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride.

What is the SMILES notation for 4-[4-[[(3S)-1-butyl-3-(hydroxymethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride?

The canonical SMILES for 4-[4-[[(3S)-1-butyl-3-(hydroxymethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride is CCCCN1C(=O)[C@H](CO)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)NC)cc3)cc1)CC2.Cl.

What is the InChIKey of 4-[4-[[(3S)-1-butyl-3-(hydroxymethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride?

The InChIKey is CUYAMHOHMUQZRU-JIDHJSLPSA-N. The full InChI is InChI=1S/C28H36N4O5.ClH/c1-3-4-15-32-26(35)24(19-33)30-27(36)28(32)13-16-31(17-14-28)18-20-5-9-22(10-6-20)37-23-11-7-21(8-12-23)25(34)29-2;/h5-12,24,33H,3-4,13-19H2,1-2H3,(H,29,34)(H,30,36);1H/t24-;/m0./s1.

What are the key properties of 4-[4-[[(3S)-1-butyl-3-(hydroxymethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride?

4-[4-[[(3S)-1-butyl-3-(hydroxymethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride has a molecular weight of 545.08 g/mol, XLogP of 2.71, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(3S)-1-butyl-3-(hydroxymethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride is sourced from PubChem (CID 23577529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).