(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[(6-phenoxy-3-pyridinyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride

C31H44Cl2N4O4 — CID 162325387

About (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[(6-phenoxy-3-pyridinyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride

(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[(6-phenoxy-3-pyridinyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride (PubChem CID 162325387) has the molecular formula C31H44Cl2N4O4 and a molecular weight of 607.62 g/mol. Its IUPAC name is (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[(6-phenoxy-3-pyridinyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride.

Molecular Properties

• Compound Name: (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[(6-phenoxy-3-pyridinyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride
• PubChem CID: 162325387
• Molecular Formula: C31H44Cl2N4O4
• Molecular Weight: 607.62 g/mol
• Exact Mass: 606.27
• IUPAC Name: (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[(6-phenoxy-3-pyridinyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride
• SMILES: CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)nc1)CC2.Cl.Cl
• InChI: InChI=1S/C31H42N4O4.2ClH/c1-2-3-18-35-29(37)27(28(36)24-10-6-4-7-11-24)33-30(38)31(35)16-19-34(20-17-31)22-23-14-15-26(32-21-23)39-25-12-8-5-9-13-25;;/h5,8-9,12-15,21,24,27-28,36H,2-4,6-7,10-11,16-20,22H2,1H3,(H,33,38);2*1H/t27-,28-;;/m1../s1
• InChIKey: ZFVLTRNBSFUIID-CXOSUTOZSA-N
• XLogP: 5.12
• TPSA: 95.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.62
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[(6-phenoxy-3-pyridinyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride?

The IUPAC name of (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[(6-phenoxy-3-pyridinyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride (CID 162325387) is (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[(6-phenoxy-3-pyridinyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride.

What is the SMILES notation for (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[(6-phenoxy-3-pyridinyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride?

The canonical SMILES for (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[(6-phenoxy-3-pyridinyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride is CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)nc1)CC2.Cl.Cl.

What is the InChIKey of (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[(6-phenoxy-3-pyridinyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride?

The InChIKey is ZFVLTRNBSFUIID-CXOSUTOZSA-N. The full InChI is InChI=1S/C31H42N4O4.2ClH/c1-2-3-18-35-29(37)27(28(36)24-10-6-4-7-11-24)33-30(38)31(35)16-19-34(20-17-31)22-23-14-15-26(32-21-23)39-25-12-8-5-9-13-25;;/h5,8-9,12-15,21,24,27-28,36H,2-4,6-7,10-11,16-20,22H2,1H3,(H,33,38);2*1H/t27-,28-;;/m1../s1.

What are the key properties of (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[(6-phenoxy-3-pyridinyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride?

(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[(6-phenoxy-3-pyridinyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride has a molecular weight of 607.62 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[(6-phenoxy-3-pyridinyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;dihydrochloride is sourced from PubChem (CID 162325387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).