2-[(3,4-dimethoxyphenyl)methyl]-4-[4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]isoindole

C27H31N3O3 — CID 141184565

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-4-[4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]isoindole
SMILESCOc1ccc(Cn2cc3cccc(N4CCN(Cc5ccc(C)o5)CC4)c3c2)cc1OC
InChIInChI=1S/C27H31N3O3/c1-20-7-9-23(33-20)18-28-11-13-30(14-12-28)25-6-4-5-22-17-29(19-24(22)25)16-21-8-10-26(31-2)27(15-21)32-3/h4-10,15,17,19H,11-14,16,18H2,1-3H3
InChIKeyPGNIUZCMKAFTFY-UHFFFAOYSA-N
MW445.56 g/mol
LogP4.93
Rot. Bonds7

About 2-[(3,4-dimethoxyphenyl)methyl]-4-[4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]isoindole

2-[(3,4-dimethoxyphenyl)methyl]-4-[4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]isoindole (PubChem CID 141184565) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-4-[4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]isoindole.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-4-[4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]isoindole
PubChem CID141184565
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-4-[4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]isoindole
SMILESCOc1ccc(Cn2cc3cccc(N4CCN(Cc5ccc(C)o5)CC4)c3c2)cc1OC
InChIInChI=1S/C27H31N3O3/c1-20-7-9-23(33-20)18-28-11-13-30(14-12-28)25-6-4-5-22-17-29(19-24(22)25)16-21-8-10-26(31-2)27(15-21)32-3/h4-10,15,17,19H,11-14,16,18H2,1-3H3
InChIKeyPGNIUZCMKAFTFY-UHFFFAOYSA-N
XLogP4.93
TPSA43.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(3,4-dimethoxyphenyl)methyl]-4-[4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]isoindole with MolForge

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Related Compounds

2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]isoindole
CID 174578127
4-(4-benzylpiperazin-1-yl)-2-[(2-methoxy-4-pyridinyl)methyl]isoindole
CID 67046224
1-(4-methoxyphenyl)-4-[(5-methylfuran-2-yl)methyl]piperazine
CID 3717638
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetonitrile
CID 60677001
2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
CID 23627892
N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetamide
CID 18078469
4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione
CID 58295952
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]guanidine
CID 111805960
1-[(4-methoxyphenyl)methyl]-4-(2-methylphenyl)piperazine
CID 791315
1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[(3-methylphenyl)methyl]piperazine
CID 1148322
1-(2-ethoxyphenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperazine
CID 2846107
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
CID 19414041

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-4-[4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]isoindole?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-4-[4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]isoindole (CID 141184565) is 2-[(3,4-dimethoxyphenyl)methyl]-4-[4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]isoindole.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-4-[4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]isoindole?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-4-[4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]isoindole is COc1ccc(Cn2cc3cccc(N4CCN(Cc5ccc(C)o5)CC4)c3c2)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-4-[4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]isoindole?
The InChIKey is PGNIUZCMKAFTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-20-7-9-23(33-20)18-28-11-13-30(14-12-28)25-6-4-5-22-17-29(19-24(22)25)16-21-8-10-26(31-2)27(15-21)32-3/h4-10,15,17,19H,11-14,16,18H2,1-3H3.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-4-[4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]isoindole?
2-[(3,4-dimethoxyphenyl)methyl]-4-[4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]isoindole has a molecular weight of 445.56 g/mol, XLogP of 4.93, 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-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]isoindole is sourced from PubChem (CID 141184565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).