2-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol

C23H33N3O2 — CID 54224181

IUPAC2-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESCc1ccccc1N1CCN(CCCCn2c(O)c3c(c2O)CCCC3)CC1
InChIInChI=1S/C23H33N3O2/c1-18-8-2-5-11-21(18)25-16-14-24(15-17-25)12-6-7-13-26-22(27)19-9-3-4-10-20(19)23(26)28/h2,5,8,11,27-28H,3-4,6-7,9-10,12-17H2,1H3
InChIKeyQERXRCHFOMDPCO-UHFFFAOYSA-N
MW383.54 g/mol
LogP3.69
Rot. Bonds6

About 2-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol

2-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol (PubChem CID 54224181) has the molecular formula C23H33N3O2 and a molecular weight of 383.54 g/mol. Its IUPAC name is 2-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
PubChem CID54224181
Molecular FormulaC23H33N3O2
Molecular Weight383.54 g/mol
Exact Mass383.26
IUPAC Name2-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESCc1ccccc1N1CCN(CCCCn2c(O)c3c(c2O)CCCC3)CC1
InChIInChI=1S/C23H33N3O2/c1-18-8-2-5-11-21(18)25-16-14-24(15-17-25)12-6-7-13-26-22(27)19-9-3-4-10-20(19)23(26)28/h2,5,8,11,27-28H,3-4,6-7,9-10,12-17H2,1H3
InChIKeyQERXRCHFOMDPCO-UHFFFAOYSA-N
XLogP3.69
TPSA51.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol with MolForge

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Related Compounds

1-ethyl-3-(2-piperidinylidene)-1,3-dihydro-2H-indol-2-one
CID 878566
1-phenyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-yl)indol-2-ol
CID 135903014
3-(3H-indol-2-yl)-1-methylindol-2-ol
CID 136066022
1-Ethyl-3-(pyrrolidin-2-ylidene)-2-indolinone
CID 615082
4-[3-[4-(4-Carbazol-9-ylbutyl)piperazin-1-yl]propyl]phenol;hydrochloride
CID 44587926
(3Z)-1-Methyl-5-phenyl-3-[(phenylamino)methylidene]-2,3-dihydro-1H-pyrrol-2-one
CID 768812
1-[(4-Phenylpiperazin-1-yl)methyl]-3-[2-(trifluoromethyl)phenyl]pyrrole-2,5-diol
CID 90930226
3-[2-(Trifluoromethyl)phenyl]-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol
CID 90940790
1-[4-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]pyrrole-2,5-diol
CID 91433845
2-(2-Fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 123175013
2-(4-Fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 123536853
3-{[3-(hydroxymethyl)anilino]methylene}-1-methyl-1,3-dihydro-2H-indol-2-one
CID 805001

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The IUPAC name of 2-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol (CID 54224181) is 2-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol.
What is the SMILES notation for 2-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The canonical SMILES for 2-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol is Cc1ccccc1N1CCN(CCCCn2c(O)c3c(c2O)CCCC3)CC1.
What is the InChIKey of 2-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The InChIKey is QERXRCHFOMDPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O2/c1-18-8-2-5-11-21(18)25-16-14-24(15-17-25)12-6-7-13-26-22(27)19-9-3-4-10-20(19)23(26)28/h2,5,8,11,27-28H,3-4,6-7,9-10,12-17H2,1H3.
What are the key properties of 2-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
2-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol has a molecular weight of 383.54 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol is sourced from PubChem (CID 54224181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).