(3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride

C32H44ClN3O4 — CID 69415675

About (3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride

(3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride (PubChem CID 69415675) has the molecular formula C32H44ClN3O4 and a molecular weight of 570.17 g/mol. Its IUPAC name is (3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride.

Molecular Properties

• Compound Name: (3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
• PubChem CID: 69415675
• Molecular Formula: C32H44ClN3O4
• Molecular Weight: 570.17 g/mol
• Exact Mass: 569.30
• IUPAC Name: (3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
• SMILES: CCCCN1C(=O)[C@@H](CC2(O)CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl
• InChI: InChI=1S/C32H43N3O4.ClH/c1-2-3-20-35-29(36)28(23-31(38)16-8-5-9-17-31)33-30(37)32(35)18-21-34(22-19-32)24-25-12-14-27(15-13-25)39-26-10-6-4-7-11-26;/h4,6-7,10-15,28,38H,2-3,5,8-9,16-24H2,1H3,(H,33,37);1H/t28-;/m1./s1
• InChIKey: ZWFVYHBZYGMPJE-LNLSOMNWSA-N
• XLogP: 5.45
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.17
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?

The IUPAC name of (3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride (CID 69415675) is (3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride.

What is the SMILES notation for (3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?

The canonical SMILES for (3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride is CCCCN1C(=O)[C@@H](CC2(O)CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl.

What is the InChIKey of (3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?

The InChIKey is ZWFVYHBZYGMPJE-LNLSOMNWSA-N. The full InChI is InChI=1S/C32H43N3O4.ClH/c1-2-3-20-35-29(36)28(23-31(38)16-8-5-9-17-31)33-30(37)32(35)18-21-34(22-19-32)24-25-12-14-27(15-13-25)39-26-10-6-4-7-11-26;/h4,6-7,10-15,28,38H,2-3,5,8-9,16-24H2,1H3,(H,33,37);1H/t28-;/m1./s1.

What are the key properties of (3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?

(3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride has a molecular weight of 570.17 g/mol, XLogP of 5.45, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-butyl-3-[(1-hydroxycyclohexyl)methyl]-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride is sourced from PubChem (CID 69415675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).