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

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Related Compounds

2-[(3,4-dimethoxyphenyl)methyl]-4-[4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]isoindole
CID 141184565
2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
CID 23627894
4-(4-benzylpiperazin-1-yl)-2-[(2-methoxy-4-pyridinyl)methyl]isoindole
CID 67046224
[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl]-pyridin-2-ylmethanol
CID 110220840
1-(4-methoxyphenyl)-4-(pyridin-2-ylmethyl)piperazine
CID 134032862
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-4-pyridin-2-ylpiperazine
CID 10131909
2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]aniline
CID 19626880
[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl]-(1-methylimidazol-2-yl)methanol
CID 110220715
1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane
CID 23904287
4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-N-(pyridin-2-ylmethyl)benzamide
CID 46043442
1-(2-ethoxyphenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperazine
CID 2846107
1-[(3-chloro-4-ethoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane
CID 77091713

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).