4-[4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzamide;hydrochloride

C33H45ClN4O5 — CID 23577359

About 4-[4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzamide;hydrochloride

4-[4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzamide;hydrochloride (PubChem CID 23577359) has the molecular formula C33H45ClN4O5 and a molecular weight of 613.20 g/mol. Its IUPAC name is 4-[4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-[4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzamide;hydrochloride
• PubChem CID: 23577359
• Molecular Formula: C33H45ClN4O5
• Molecular Weight: 613.20 g/mol
• Exact Mass: 612.31
• IUPAC Name: 4-[4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzamide;hydrochloride
• SMILES: CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(N)=O)cc3)cc1)CC2.Cl
• InChI: InChI=1S/C33H44N4O5.ClH/c1-2-3-19-37-31(40)28(29(38)24-7-5-4-6-8-24)35-32(41)33(37)17-20-36(21-18-33)22-23-9-13-26(14-10-23)42-27-15-11-25(12-16-27)30(34)39;/h9-16,24,28-29,38H,2-8,17-22H2,1H3,(H2,34,39)(H,35,41);1H/t28-,29-;/m1./s1
• InChIKey: DMBPLMHLODCLNZ-PQQSRXGVSA-N
• XLogP: 4.40
• TPSA: 125.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.20
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzamide;hydrochloride?

The IUPAC name of 4-[4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzamide;hydrochloride (CID 23577359) is 4-[4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzamide;hydrochloride.

What is the SMILES notation for 4-[4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzamide;hydrochloride?

The canonical SMILES for 4-[4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzamide;hydrochloride is CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(N)=O)cc3)cc1)CC2.Cl.

What is the InChIKey of 4-[4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzamide;hydrochloride?

The InChIKey is DMBPLMHLODCLNZ-PQQSRXGVSA-N. The full InChI is InChI=1S/C33H44N4O5.ClH/c1-2-3-19-37-31(40)28(29(38)24-7-5-4-6-8-24)35-32(41)33(37)17-20-36(21-18-33)22-23-9-13-26(14-10-23)42-27-15-11-25(12-16-27)30(34)39;/h9-16,24,28-29,38H,2-8,17-22H2,1H3,(H2,34,39)(H,35,41);1H/t28-,29-;/m1./s1.

What are the key properties of 4-[4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzamide;hydrochloride?

4-[4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzamide;hydrochloride has a molecular weight of 613.20 g/mol, XLogP of 4.40, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzamide;hydrochloride is sourced from PubChem (CID 23577359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).