3-(2-methoxyphenyl)-9-[3-(1-methyl-5-phenylimidazol-2-yl)sulfanylpropyl]-3,9-diazaspiro[5.5]undecane

C29H38N4OS — CID 155539413

IUPAC3-(2-methoxyphenyl)-9-[3-(1-methyl-5-phenylimidazol-2-yl)sulfanylpropyl]-3,9-diazaspiro[5.5]undecane
SMILESCOc1ccccc1N1CCC2(CCN(CCCSc3ncc(-c4ccccc4)n3C)CC2)CC1
InChIInChI=1S/C29H38N4OS/c1-31-26(24-9-4-3-5-10-24)23-30-28(31)35-22-8-17-32-18-13-29(14-19-32)15-20-33(21-16-29)25-11-6-7-12-27(25)34-2/h3-7,9-12,23H,8,13-22H2,1-2H3
InChIKeyPQBWSEUMJSRWDF-UHFFFAOYSA-N
MW490.72 g/mol
LogP5.96
Rot. Bonds8

About 3-(2-methoxyphenyl)-9-[3-(1-methyl-5-phenylimidazol-2-yl)sulfanylpropyl]-3,9-diazaspiro[5.5]undecane

3-(2-methoxyphenyl)-9-[3-(1-methyl-5-phenylimidazol-2-yl)sulfanylpropyl]-3,9-diazaspiro[5.5]undecane (PubChem CID 155539413) has the molecular formula C29H38N4OS and a molecular weight of 490.72 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-9-[3-(1-methyl-5-phenylimidazol-2-yl)sulfanylpropyl]-3,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-9-[3-(1-methyl-5-phenylimidazol-2-yl)sulfanylpropyl]-3,9-diazaspiro[5.5]undecane
PubChem CID155539413
Molecular FormulaC29H38N4OS
Molecular Weight490.72 g/mol
Exact Mass490.28
IUPAC Name3-(2-methoxyphenyl)-9-[3-(1-methyl-5-phenylimidazol-2-yl)sulfanylpropyl]-3,9-diazaspiro[5.5]undecane
SMILESCOc1ccccc1N1CCC2(CCN(CCCSc3ncc(-c4ccccc4)n3C)CC2)CC1
InChIInChI=1S/C29H38N4OS/c1-31-26(24-9-4-3-5-10-24)23-30-28(31)35-22-8-17-32-18-13-29(14-19-32)15-20-33(21-16-29)25-11-6-7-12-27(25)34-2/h3-7,9-12,23H,8,13-22H2,1-2H3
InChIKeyPQBWSEUMJSRWDF-UHFFFAOYSA-N
XLogP5.96
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.72
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_5_A(8)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-(2-methoxyphenyl)-9-[3-(1-methyl-5-phenylimidazol-2-yl)sulfanylpropyl]-3,9-diazaspiro[5.5]undecane with MolForge

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

Launch Full Analysis

Related Compounds

2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1-methylbenzimidazole
CID 24949695
8-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-8-azaspiro[4.5]decane
CID 91175369
8-butyl-2-(2-methoxyphenyl)-2,8-diazaspiro[4.5]decane
CID 142573439
1-[3-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanyl]propyl]-4-(2-methoxyphenyl)piperazine
CID 71294087
2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione
CID 139780418
2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1,3-benzothiazole
CID 24949690
3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-amine
CID 10467259
3-anilino-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 10626178
4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one
CID 3640937
1-(2-methoxyphenyl)-4-[2-(triazol-2-yl)ethyl]piperazine
CID 155941923
1-(2-methoxyphenyl)-4-pent-4-ynylpiperazine
CID 112548439
8-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-8-azaspiro[4.5]decan-9-one
CID 14280603

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-9-[3-(1-methyl-5-phenylimidazol-2-yl)sulfanylpropyl]-3,9-diazaspiro[5.5]undecane?
The IUPAC name of 3-(2-methoxyphenyl)-9-[3-(1-methyl-5-phenylimidazol-2-yl)sulfanylpropyl]-3,9-diazaspiro[5.5]undecane (CID 155539413) is 3-(2-methoxyphenyl)-9-[3-(1-methyl-5-phenylimidazol-2-yl)sulfanylpropyl]-3,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 3-(2-methoxyphenyl)-9-[3-(1-methyl-5-phenylimidazol-2-yl)sulfanylpropyl]-3,9-diazaspiro[5.5]undecane?
The canonical SMILES for 3-(2-methoxyphenyl)-9-[3-(1-methyl-5-phenylimidazol-2-yl)sulfanylpropyl]-3,9-diazaspiro[5.5]undecane is COc1ccccc1N1CCC2(CCN(CCCSc3ncc(-c4ccccc4)n3C)CC2)CC1.
What is the InChIKey of 3-(2-methoxyphenyl)-9-[3-(1-methyl-5-phenylimidazol-2-yl)sulfanylpropyl]-3,9-diazaspiro[5.5]undecane?
The InChIKey is PQBWSEUMJSRWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4OS/c1-31-26(24-9-4-3-5-10-24)23-30-28(31)35-22-8-17-32-18-13-29(14-19-32)15-20-33(21-16-29)25-11-6-7-12-27(25)34-2/h3-7,9-12,23H,8,13-22H2,1-2H3.
What are the key properties of 3-(2-methoxyphenyl)-9-[3-(1-methyl-5-phenylimidazol-2-yl)sulfanylpropyl]-3,9-diazaspiro[5.5]undecane?
3-(2-methoxyphenyl)-9-[3-(1-methyl-5-phenylimidazol-2-yl)sulfanylpropyl]-3,9-diazaspiro[5.5]undecane has a molecular weight of 490.72 g/mol, XLogP of 5.96, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-9-[3-(1-methyl-5-phenylimidazol-2-yl)sulfanylpropyl]-3,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 155539413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).