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

C32H44ClN3O4 — CID 23577403

IUPAC(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
SMILESCCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl
InChIInChI=1S/C32H43N3O4.ClH/c1-2-3-20-35-30(37)28(29(36)25-10-6-4-7-11-25)33-31(38)32(35)18-21-34(22-19-32)23-24-14-16-27(17-15-24)39-26-12-8-5-9-13-26;/h5,8-9,12-17,25,28-29,36H,2-4,6-7,10-11,18-23H2,1H3,(H,33,38);1H/t28-,29-;/m1./s1
InChIKeyAOOTYIRLUTVCBQ-PQQSRXGVSA-N
MW570.17 g/mol
LogP5.30
Rot. Bonds9

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

(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride (PubChem CID 23577403) has the molecular formula C32H44ClN3O4 and a molecular weight of 570.17 g/mol. Its IUPAC name is (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride.

Molecular Properties

Compound Name(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
PubChem CID23577403
Molecular FormulaC32H44ClN3O4
Molecular Weight570.17 g/mol
Exact Mass569.30
IUPAC Name(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
SMILESCCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl
InChIInChI=1S/C32H43N3O4.ClH/c1-2-3-20-35-30(37)28(29(36)25-10-6-4-7-11-25)33-31(38)32(35)18-21-34(22-19-32)23-24-14-16-27(17-15-24)39-26-12-8-5-9-13-26;/h5,8-9,12-17,25,28-29,36H,2-4,6-7,10-11,18-23H2,1H3,(H,33,38);1H/t28-,29-;/m1./s1
InChIKeyAOOTYIRLUTVCBQ-PQQSRXGVSA-N
XLogP5.30
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.17
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
The IUPAC name of (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride (CID 23577403) is (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)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-[(R)-cyclohexyl(hydroxy)methyl]-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
The canonical SMILES for (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[(4-phenoxyphenyl)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(Oc3ccccc3)cc1)CC2.Cl.
What is the InChIKey of (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
The InChIKey is AOOTYIRLUTVCBQ-PQQSRXGVSA-N. The full InChI is InChI=1S/C32H43N3O4.ClH/c1-2-3-20-35-30(37)28(29(36)25-10-6-4-7-11-25)33-31(38)32(35)18-21-34(22-19-32)23-24-14-16-27(17-15-24)39-26-12-8-5-9-13-26;/h5,8-9,12-17,25,28-29,36H,2-4,6-7,10-11,18-23H2,1H3,(H,33,38);1H/t28-,29-;/m1./s1.
What are the key properties of (3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)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 5.30, 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-[(R)-cyclohexyl(hydroxy)methyl]-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride is sourced from PubChem (CID 23577403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).