3-[(3,4-dimethoxyphenyl)methyl]-5-[[(1S)-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-1,2,4-oxadiazole

C26H30N4O3 — CID 26410179

IUPAC3-[(3,4-dimethoxyphenyl)methyl]-5-[[(1S)-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-1,2,4-oxadiazole
SMILESCOc1ccc(Cc2noc(CN3CCc4c([nH]c5ccccc45)[C@@H]3C(C)C)n2)cc1OC
InChIInChI=1S/C26H30N4O3/c1-16(2)26-25-19(18-7-5-6-8-20(18)27-25)11-12-30(26)15-24-28-23(29-33-24)14-17-9-10-21(31-3)22(13-17)32-4/h5-10,13,16,26-27H,11-12,14-15H2,1-4H3/t26-/m0/s1
InChIKeyBHLZXLNWXQGEAU-SANMLTNESA-N
MW446.55 g/mol
LogP4.91
Rot. Bonds7

About 3-[(3,4-dimethoxyphenyl)methyl]-5-[[(1S)-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-1,2,4-oxadiazole

3-[(3,4-dimethoxyphenyl)methyl]-5-[[(1S)-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-1,2,4-oxadiazole (PubChem CID 26410179) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyphenyl)methyl]-5-[[(1S)-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(3,4-dimethoxyphenyl)methyl]-5-[[(1S)-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-1,2,4-oxadiazole
PubChem CID26410179
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name3-[(3,4-dimethoxyphenyl)methyl]-5-[[(1S)-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-1,2,4-oxadiazole
SMILESCOc1ccc(Cc2noc(CN3CCc4c([nH]c5ccccc45)[C@@H]3C(C)C)n2)cc1OC
InChIInChI=1S/C26H30N4O3/c1-16(2)26-25-19(18-7-5-6-8-20(18)27-25)11-12-30(26)15-24-28-23(29-33-24)14-17-9-10-21(31-3)22(13-17)32-4/h5-10,13,16,26-27H,11-12,14-15H2,1-4H3/t26-/m0/s1
InChIKeyBHLZXLNWXQGEAU-SANMLTNESA-N
XLogP4.91
TPSA76.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 3-[(3,4-dimethoxyphenyl)methyl]-5-[[(1S)-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-1,2,4-oxadiazole 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

3-(1,3-benzodioxol-5-yl)-5-[(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]-1,2,4-oxadiazole
CID 45192791
3-methyl-4-[(1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]-1,2,5-oxadiazole
CID 135108679
[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 119948324
2-butyl-1-(3,4-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 10451427
5-[[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-2-methoxyphenol
CID 45215668
3-[(3,4-dimethoxyphenyl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole
CID 119948333
2-(3,4-dimethoxyphenyl)-1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)ethanone
CID 84581794
(1S)-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 6919090
(1S)-1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 6919089
5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole;hydrochloride
CID 119948303
3-[(3,4-dimethoxyphenyl)methyl]-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride
CID 120840020
3-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1,2,4-oxadiazol-5-amine
CID 55096339

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-5-[[(1S)-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-5-[[(1S)-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-1,2,4-oxadiazole (CID 26410179) is 3-[(3,4-dimethoxyphenyl)methyl]-5-[[(1S)-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(3,4-dimethoxyphenyl)methyl]-5-[[(1S)-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[(3,4-dimethoxyphenyl)methyl]-5-[[(1S)-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-1,2,4-oxadiazole is COc1ccc(Cc2noc(CN3CCc4c([nH]c5ccccc45)[C@@H]3C(C)C)n2)cc1OC.
What is the InChIKey of 3-[(3,4-dimethoxyphenyl)methyl]-5-[[(1S)-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is BHLZXLNWXQGEAU-SANMLTNESA-N. The full InChI is InChI=1S/C26H30N4O3/c1-16(2)26-25-19(18-7-5-6-8-20(18)27-25)11-12-30(26)15-24-28-23(29-33-24)14-17-9-10-21(31-3)22(13-17)32-4/h5-10,13,16,26-27H,11-12,14-15H2,1-4H3/t26-/m0/s1.
What are the key properties of 3-[(3,4-dimethoxyphenyl)methyl]-5-[[(1S)-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-1,2,4-oxadiazole?
3-[(3,4-dimethoxyphenyl)methyl]-5-[[(1S)-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 446.55 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxyphenyl)methyl]-5-[[(1S)-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 26410179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).