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

C29H40ClN3O3 — CID 10118534

IUPAC1,3-bis(2-methylpropyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
SMILESCC(C)CC1NC(=O)C2(CCN(Cc3ccc(Oc4ccccc4)cc3)CC2)N(CC(C)C)C1=O.Cl
InChIInChI=1S/C29H39N3O3.ClH/c1-21(2)18-26-27(33)32(19-22(3)4)29(28(34)30-26)14-16-31(17-15-29)20-23-10-12-25(13-11-23)35-24-8-6-5-7-9-24;/h5-13,21-22,26H,14-20H2,1-4H3,(H,30,34);1H
InChIKeyXREAGLQQNGPQLA-UHFFFAOYSA-N
MW514.11 g/mol
LogP5.26
Rot. Bonds8

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

1,3-bis(2-methylpropyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride (PubChem CID 10118534) has the molecular formula C29H40ClN3O3 and a molecular weight of 514.11 g/mol. Its IUPAC name is 1,3-bis(2-methylpropyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride.

Molecular Properties

Compound Name1,3-bis(2-methylpropyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
PubChem CID10118534
Molecular FormulaC29H40ClN3O3
Molecular Weight514.11 g/mol
Exact Mass513.28
IUPAC Name1,3-bis(2-methylpropyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
SMILESCC(C)CC1NC(=O)C2(CCN(Cc3ccc(Oc4ccccc4)cc3)CC2)N(CC(C)C)C1=O.Cl
InChIInChI=1S/C29H39N3O3.ClH/c1-21(2)18-26-27(33)32(19-22(3)4)29(28(34)30-26)14-16-31(17-15-29)20-23-10-12-25(13-11-23)35-24-8-6-5-7-9-24;/h5-13,21-22,26H,14-20H2,1-4H3,(H,30,34);1H
InChIKeyXREAGLQQNGPQLA-UHFFFAOYSA-N
XLogP5.26
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.11
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1,3-bis(2-methylpropyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-methylpropyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
The IUPAC name of 1,3-bis(2-methylpropyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride (CID 10118534) is 1,3-bis(2-methylpropyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride.
What is the SMILES notation for 1,3-bis(2-methylpropyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
The canonical SMILES for 1,3-bis(2-methylpropyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride is CC(C)CC1NC(=O)C2(CCN(Cc3ccc(Oc4ccccc4)cc3)CC2)N(CC(C)C)C1=O.Cl.
What is the InChIKey of 1,3-bis(2-methylpropyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
The InChIKey is XREAGLQQNGPQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O3.ClH/c1-21(2)18-26-27(33)32(19-22(3)4)29(28(34)30-26)14-16-31(17-15-29)20-23-10-12-25(13-11-23)35-24-8-6-5-7-9-24;/h5-13,21-22,26H,14-20H2,1-4H3,(H,30,34);1H.
What are the key properties of 1,3-bis(2-methylpropyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?
1,3-bis(2-methylpropyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride has a molecular weight of 514.11 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-methylpropyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride is sourced from PubChem (CID 10118534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).