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

C35H49ClN4O5 — CID 56681916

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

4-[4-[[(3R)-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1-pentyl-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride (PubChem CID 56681916) has the molecular formula C35H49ClN4O5 and a molecular weight of 641.25 g/mol. Its IUPAC name is 4-[4-[[(3R)-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1-pentyl-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-[4-[[(3R)-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1-pentyl-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride
• PubChem CID: 56681916
• Molecular Formula: C35H49ClN4O5
• Molecular Weight: 641.25 g/mol
• Exact Mass: 640.34
• IUPAC Name: 4-[4-[[(3R)-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1-pentyl-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride
• SMILES: CCCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)NC)cc3)cc1)CC2.Cl
• InChI: InChI=1S/C35H48N4O5.ClH/c1-3-4-8-21-39-33(42)30(31(40)26-9-6-5-7-10-26)37-34(43)35(39)19-22-38(23-20-35)24-25-11-15-28(16-12-25)44-29-17-13-27(14-18-29)32(41)36-2;/h11-18,26,30-31,40H,3-10,19-24H2,1-2H3,(H,36,41)(H,37,43);1H/t30-,31-;/m1./s1
• InChIKey: VBKPFAQWQPMRHI-XBPPRYKJSA-N
• XLogP: 5.05
• TPSA: 111.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.25
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[4-[[(3R)-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1-pentyl-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride (CID 56681916) is 4-[4-[[(3R)-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1-pentyl-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride.

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

The canonical SMILES for 4-[4-[[(3R)-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1-pentyl-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride is CCCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)NC)cc3)cc1)CC2.Cl.

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

The InChIKey is VBKPFAQWQPMRHI-XBPPRYKJSA-N. The full InChI is InChI=1S/C35H48N4O5.ClH/c1-3-4-8-21-39-33(42)30(31(40)26-9-6-5-7-10-26)37-34(43)35(39)19-22-38(23-20-35)24-25-11-15-28(16-12-25)44-29-17-13-27(14-18-29)32(41)36-2;/h11-18,26,30-31,40H,3-10,19-24H2,1-2H3,(H,36,41)(H,37,43);1H/t30-,31-;/m1./s1.

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

4-[4-[[(3R)-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1-pentyl-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride has a molecular weight of 641.25 g/mol, XLogP of 5.05, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(3R)-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1-pentyl-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-N-methylbenzamide;hydrochloride is sourced from PubChem (CID 56681916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).