2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]isoindole

C27H30N4O2 — CID 174578127

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]isoindole
SMILESCOc1ccc(Cn2cc3cccc(N4CCN(Cc5ccccn5)CC4)c3c2)cc1OC
InChIInChI=1S/C27H30N4O2/c1-32-26-10-9-21(16-27(26)33-2)17-30-18-22-6-5-8-25(24(22)20-30)31-14-12-29(13-15-31)19-23-7-3-4-11-28-23/h3-11,16,18,20H,12-15,17,19H2,1-2H3
InChIKeyYXMJMLMDNBZWDV-UHFFFAOYSA-N
MW442.56 g/mol
LogP4.42
Rot. Bonds7

About 2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]isoindole

2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]isoindole (PubChem CID 174578127) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]isoindole.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]isoindole
PubChem CID174578127
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]isoindole
SMILESCOc1ccc(Cn2cc3cccc(N4CCN(Cc5ccccn5)CC4)c3c2)cc1OC
InChIInChI=1S/C27H30N4O2/c1-32-26-10-9-21(16-27(26)33-2)17-30-18-22-6-5-8-25(24(22)20-30)31-14-12-29(13-15-31)19-23-7-3-4-11-28-23/h3-11,16,18,20H,12-15,17,19H2,1-2H3
InChIKeyYXMJMLMDNBZWDV-UHFFFAOYSA-N
XLogP4.42
TPSA42.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]isoindole 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-[(3,4-dimethoxyphenyl)methyl]-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]isoindole?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]isoindole (CID 174578127) is 2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]isoindole.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]isoindole?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]isoindole is COc1ccc(Cn2cc3cccc(N4CCN(Cc5ccccn5)CC4)c3c2)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]isoindole?
The InChIKey is YXMJMLMDNBZWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-32-26-10-9-21(16-27(26)33-2)17-30-18-22-6-5-8-25(24(22)20-30)31-14-12-29(13-15-31)19-23-7-3-4-11-28-23/h3-11,16,18,20H,12-15,17,19H2,1-2H3.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]isoindole?
2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]isoindole has a molecular weight of 442.56 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]isoindole is sourced from PubChem (CID 174578127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).