2-[(4-ethylphenyl)methyl]-7-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]isoindol-1-ol

C28H32N4O — CID 90797033

IUPAC2-[(4-ethylphenyl)methyl]-7-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]isoindol-1-ol
SMILESCCc1ccc(Cn2cc3cc(-c4ccc(N5CCN(C)CC5)nc4)cc(C)c3c2O)cc1
InChIInChI=1S/C28H32N4O/c1-4-21-5-7-22(8-6-21)18-32-19-25-16-24(15-20(2)27(25)28(32)33)23-9-10-26(29-17-23)31-13-11-30(3)12-14-31/h5-10,15-17,19,33H,4,11-14,18H2,1-3H3
InChIKeyZBINRVSKQOITEL-UHFFFAOYSA-N
MW440.59 g/mol
LogP5.08
Rot. Bonds5

About 2-[(4-ethylphenyl)methyl]-7-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]isoindol-1-ol

2-[(4-ethylphenyl)methyl]-7-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]isoindol-1-ol (PubChem CID 90797033) has the molecular formula C28H32N4O and a molecular weight of 440.59 g/mol. Its IUPAC name is 2-[(4-ethylphenyl)methyl]-7-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]isoindol-1-ol.

Molecular Properties

Compound Name2-[(4-ethylphenyl)methyl]-7-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]isoindol-1-ol
PubChem CID90797033
Molecular FormulaC28H32N4O
Molecular Weight440.59 g/mol
Exact Mass440.26
IUPAC Name2-[(4-ethylphenyl)methyl]-7-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]isoindol-1-ol
SMILESCCc1ccc(Cn2cc3cc(-c4ccc(N5CCN(C)CC5)nc4)cc(C)c3c2O)cc1
InChIInChI=1S/C28H32N4O/c1-4-21-5-7-22(8-6-21)18-32-19-25-16-24(15-20(2)27(25)28(32)33)23-9-10-26(29-17-23)31-13-11-30(3)12-14-31/h5-10,15-17,19,33H,4,11-14,18H2,1-3H3
InChIKeyZBINRVSKQOITEL-UHFFFAOYSA-N
XLogP5.08
TPSA44.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.59
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(4-ethylphenyl)methyl]-7-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]isoindol-1-ol with MolForge

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Related Compounds

2-[(4-chlorophenyl)methyl]-7-methyl-5-(4-methylpiperazin-1-yl)isoindol-1-ol
CID 90840924
5-(6-fluoro-3-pyridinyl)-7-methyl-2-[(4-phenoxyphenyl)methyl]isoindol-1-ol
CID 90855379
1-methyl-4-[[4-(6-pyrrolidin-1-yl-3-pyridinyl)phenyl]methyl]piperazine
CID 146252821
N-[2,3-dimethyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-N-ethylcyclopropanecarboxamide
CID 170243435
1-[5-(chloromethyl)-2-pyridinyl]-4-methylpiperazine;hydrochloride
CID 133058572
8-fluoro-1-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 24967789
1-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]ethanone
CID 22893150
N-(4-ethylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine
CID 99968384
tert-butyl 4-[5-(1-butan-2-yl-3,4-dimethylindol-6-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 130286703
2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]acetic acid
CID 83896648
4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-2-amine
CID 141132498
N-(4-ethylphenyl)-5-(4-methylpiperazin-1-yl)pyrazine-2-carboxamide
CID 109278327

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylphenyl)methyl]-7-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]isoindol-1-ol?
The IUPAC name of 2-[(4-ethylphenyl)methyl]-7-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]isoindol-1-ol (CID 90797033) is 2-[(4-ethylphenyl)methyl]-7-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]isoindol-1-ol.
What is the SMILES notation for 2-[(4-ethylphenyl)methyl]-7-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]isoindol-1-ol?
The canonical SMILES for 2-[(4-ethylphenyl)methyl]-7-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]isoindol-1-ol is CCc1ccc(Cn2cc3cc(-c4ccc(N5CCN(C)CC5)nc4)cc(C)c3c2O)cc1.
What is the InChIKey of 2-[(4-ethylphenyl)methyl]-7-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]isoindol-1-ol?
The InChIKey is ZBINRVSKQOITEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O/c1-4-21-5-7-22(8-6-21)18-32-19-25-16-24(15-20(2)27(25)28(32)33)23-9-10-26(29-17-23)31-13-11-30(3)12-14-31/h5-10,15-17,19,33H,4,11-14,18H2,1-3H3.
What are the key properties of 2-[(4-ethylphenyl)methyl]-7-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]isoindol-1-ol?
2-[(4-ethylphenyl)methyl]-7-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]isoindol-1-ol has a molecular weight of 440.59 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylphenyl)methyl]-7-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]isoindol-1-ol is sourced from PubChem (CID 90797033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).