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

C29H40ClN3O4 — CID 10186728

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

(3R)-1-butyl-3-[(1S)-1-hydroxy-2-methylpropyl]-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride (PubChem CID 10186728) has the molecular formula C29H40ClN3O4 and a molecular weight of 530.11 g/mol. Its IUPAC name is (3R)-1-butyl-3-[(1S)-1-hydroxy-2-methylpropyl]-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride.

Molecular Properties

• Compound Name: (3R)-1-butyl-3-[(1S)-1-hydroxy-2-methylpropyl]-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
• PubChem CID: 10186728
• Molecular Formula: C29H40ClN3O4
• Molecular Weight: 530.11 g/mol
• Exact Mass: 529.27
• IUPAC Name: (3R)-1-butyl-3-[(1S)-1-hydroxy-2-methylpropyl]-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
• SMILES: CCCCN1C(=O)[C@@H]([C@@H](O)C(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl
• InChI: InChI=1S/C29H39N3O4.ClH/c1-4-5-17-32-27(34)25(26(33)21(2)3)30-28(35)29(32)15-18-31(19-16-29)20-22-11-13-24(14-12-22)36-23-9-7-6-8-10-23;/h6-14,21,25-26,33H,4-5,15-20H2,1-3H3,(H,30,35);1H/t25-,26+;/m1./s1
• InChIKey: MNIKGZYFLQZIHV-QGLFPKSOSA-N
• XLogP: 4.38
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.11
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3R)-1-butyl-3-[(1S)-1-hydroxy-2-methylpropyl]-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride (CID 10186728) is (3R)-1-butyl-3-[(1S)-1-hydroxy-2-methylpropyl]-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-[(1S)-1-hydroxy-2-methylpropyl]-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?

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

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

The InChIKey is MNIKGZYFLQZIHV-QGLFPKSOSA-N. The full InChI is InChI=1S/C29H39N3O4.ClH/c1-4-5-17-32-27(34)25(26(33)21(2)3)30-28(35)29(32)15-18-31(19-16-29)20-22-11-13-24(14-12-22)36-23-9-7-6-8-10-23;/h6-14,21,25-26,33H,4-5,15-20H2,1-3H3,(H,30,35);1H/t25-,26+;/m1./s1.

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

(3R)-1-butyl-3-[(1S)-1-hydroxy-2-methylpropyl]-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride has a molecular weight of 530.11 g/mol, XLogP of 4.38, 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-[(1S)-1-hydroxy-2-methylpropyl]-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride is sourced from PubChem (CID 10186728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).