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

C23H33N3O2 — CID 54004844

IUPAC2-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESCc1ccc(N2CCN(CCCCn3c(O)c4c(c3O)CCCC4)CC2)cc1
InChIInChI=1S/C23H33N3O2/c1-18-8-10-19(11-9-18)25-16-14-24(15-17-25)12-4-5-13-26-22(27)20-6-2-3-7-21(20)23(26)28/h8-11,27-28H,2-7,12-17H2,1H3
InChIKeyKODBVUGMWFXXRM-UHFFFAOYSA-N
MW383.54 g/mol
LogP3.69
Rot. Bonds6

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

2-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol (PubChem CID 54004844) has the molecular formula C23H33N3O2 and a molecular weight of 383.54 g/mol. Its IUPAC name is 2-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
PubChem CID54004844
Molecular FormulaC23H33N3O2
Molecular Weight383.54 g/mol
Exact Mass383.26
IUPAC Name2-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESCc1ccc(N2CCN(CCCCn3c(O)c4c(c3O)CCCC4)CC2)cc1
InChIInChI=1S/C23H33N3O2/c1-18-8-10-19(11-9-18)25-16-14-24(15-17-25)12-4-5-13-26-22(27)20-6-2-3-7-21(20)23(26)28/h8-11,27-28H,2-7,12-17H2,1H3
InChIKeyKODBVUGMWFXXRM-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': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-(2-piperidinylidene)-1,3-dihydro-2H-indol-2-one
CID 878566
(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
1-Methyl-3-[(4-methylphenyl)iminomethyl]indol-2-ol
CID 4792830
2-[4-[4-(1H-2,3-benzothiazin-4-yl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 57313596
2-[4-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53667579
4-[4-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-2,5,12-triene-3,5-diol
CID 53723456
4-[4-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-triene-3,5-diol
CID 53774871

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The IUPAC name of 2-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol (CID 54004844) is 2-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol.
What is the SMILES notation for 2-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The canonical SMILES for 2-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol is Cc1ccc(N2CCN(CCCCn3c(O)c4c(c3O)CCCC4)CC2)cc1.
What is the InChIKey of 2-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The InChIKey is KODBVUGMWFXXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O2/c1-18-8-10-19(11-9-18)25-16-14-24(15-17-25)12-4-5-13-26-22(27)20-6-2-3-7-21(20)23(26)28/h8-11,27-28H,2-7,12-17H2,1H3.
What are the key properties of 2-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
2-[4-[4-(4-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-(4-methylphenyl)piperazin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol is sourced from PubChem (CID 54004844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).