2-[1-(3,4-dimethoxyphenyl)-4-(1,2,4-triazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one

C28H36N6O3 — CID 74389285

IUPAC2-[1-(3,4-dimethoxyphenyl)-4-(1,2,4-triazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
SMILESCCN1CCN(c2cccc3c2CN(C(CCCn2cncn2)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIInChI=1S/C28H36N6O3/c1-4-31-13-15-32(16-14-31)25-8-5-7-22-23(25)18-34(28(22)35)24(9-6-12-33-20-29-19-30-33)21-10-11-26(36-2)27(17-21)37-3/h5,7-8,10-11,17,19-20,24H,4,6,9,12-16,18H2,1-3H3
InChIKeyTWCMVFKWIPAFQI-UHFFFAOYSA-N
MW504.64 g/mol
LogP3.61
Rot. Bonds10

About 2-[1-(3,4-dimethoxyphenyl)-4-(1,2,4-triazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one

2-[1-(3,4-dimethoxyphenyl)-4-(1,2,4-triazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (PubChem CID 74389285) has the molecular formula C28H36N6O3 and a molecular weight of 504.64 g/mol. Its IUPAC name is 2-[1-(3,4-dimethoxyphenyl)-4-(1,2,4-triazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[1-(3,4-dimethoxyphenyl)-4-(1,2,4-triazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
PubChem CID74389285
Molecular FormulaC28H36N6O3
Molecular Weight504.64 g/mol
Exact Mass504.28
IUPAC Name2-[1-(3,4-dimethoxyphenyl)-4-(1,2,4-triazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
SMILESCCN1CCN(c2cccc3c2CN(C(CCCn2cncn2)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIInChI=1S/C28H36N6O3/c1-4-31-13-15-32(16-14-31)25-8-5-7-22-23(25)18-34(28(22)35)24(9-6-12-33-20-29-19-30-33)21-10-11-26(36-2)27(17-21)37-3/h5,7-8,10-11,17,19-20,24H,4,6,9,12-16,18H2,1-3H3
InChIKeyTWCMVFKWIPAFQI-UHFFFAOYSA-N
XLogP3.61
TPSA75.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.64
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[1-(3,4-dimethoxyphenyl)-4-(1,2,4-triazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one 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 2-[1-(3,4-dimethoxyphenyl)-4-(1,2,4-triazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The IUPAC name of 2-[1-(3,4-dimethoxyphenyl)-4-(1,2,4-triazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (CID 74389285) is 2-[1-(3,4-dimethoxyphenyl)-4-(1,2,4-triazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[1-(3,4-dimethoxyphenyl)-4-(1,2,4-triazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-[1-(3,4-dimethoxyphenyl)-4-(1,2,4-triazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one is CCN1CCN(c2cccc3c2CN(C(CCCn2cncn2)c2ccc(OC)c(OC)c2)C3=O)CC1.
What is the InChIKey of 2-[1-(3,4-dimethoxyphenyl)-4-(1,2,4-triazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The InChIKey is TWCMVFKWIPAFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O3/c1-4-31-13-15-32(16-14-31)25-8-5-7-22-23(25)18-34(28(22)35)24(9-6-12-33-20-29-19-30-33)21-10-11-26(36-2)27(17-21)37-3/h5,7-8,10-11,17,19-20,24H,4,6,9,12-16,18H2,1-3H3.
What are the key properties of 2-[1-(3,4-dimethoxyphenyl)-4-(1,2,4-triazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
2-[1-(3,4-dimethoxyphenyl)-4-(1,2,4-triazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one has a molecular weight of 504.64 g/mol, XLogP of 3.61, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dimethoxyphenyl)-4-(1,2,4-triazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one is sourced from PubChem (CID 74389285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).