(3R)-1-butyl-9-[[4-(4-chlorophenoxy)phenyl]methyl]-3-[(R)-cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride

C32H43Cl2N3O4 — CID 23577363

About (3R)-1-butyl-9-[[4-(4-chlorophenoxy)phenyl]methyl]-3-[(R)-cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride

(3R)-1-butyl-9-[[4-(4-chlorophenoxy)phenyl]methyl]-3-[(R)-cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride (PubChem CID 23577363) has the molecular formula C32H43Cl2N3O4 and a molecular weight of 604.62 g/mol. Its IUPAC name is (3R)-1-butyl-9-[[4-(4-chlorophenoxy)phenyl]methyl]-3-[(R)-cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride.

Molecular Properties

• Compound Name: (3R)-1-butyl-9-[[4-(4-chlorophenoxy)phenyl]methyl]-3-[(R)-cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
• PubChem CID: 23577363
• Molecular Formula: C32H43Cl2N3O4
• Molecular Weight: 604.62 g/mol
• Exact Mass: 603.26
• IUPAC Name: (3R)-1-butyl-9-[[4-(4-chlorophenoxy)phenyl]methyl]-3-[(R)-cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
• SMILES: CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(Cl)cc3)cc1)CC2.Cl
• InChI: InChI=1S/C32H42ClN3O4.ClH/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-31(39)32(36)17-20-35(21-18-32)22-23-9-13-26(14-10-23)40-27-15-11-25(33)12-16-27;/h9-16,24,28-29,37H,2-8,17-22H2,1H3,(H,34,39);1H/t28-,29-;/m1./s1
• InChIKey: GYINQOLRWUJQAJ-PQQSRXGVSA-N
• XLogP: 5.96
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.62
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3R)-1-butyl-9-[[4-(4-chlorophenoxy)phenyl]methyl]-3-[(R)-cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride (CID 23577363) is (3R)-1-butyl-9-[[4-(4-chlorophenoxy)phenyl]methyl]-3-[(R)-cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride.

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

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

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

The InChIKey is GYINQOLRWUJQAJ-PQQSRXGVSA-N. The full InChI is InChI=1S/C32H42ClN3O4.ClH/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-31(39)32(36)17-20-35(21-18-32)22-23-9-13-26(14-10-23)40-27-15-11-25(33)12-16-27;/h9-16,24,28-29,37H,2-8,17-22H2,1H3,(H,34,39);1H/t28-,29-;/m1./s1.

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

(3R)-1-butyl-9-[[4-(4-chlorophenoxy)phenyl]methyl]-3-[(R)-cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride has a molecular weight of 604.62 g/mol, XLogP of 5.96, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-butyl-9-[[4-(4-chlorophenoxy)phenyl]methyl]-3-[(R)-cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride is sourced from PubChem (CID 23577363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).