2-[3-[4-(2-hexoxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol

C27H39N3O3 — CID 91375367

IUPAC2-[3-[4-(2-hexoxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
SMILESCCCCCCOc1ccccc1N1CCN(CCCn2c(O)c3c(c2O)CC=CC3)CC1
InChIInChI=1S/C27H39N3O3/c1-2-3-4-9-21-33-25-14-8-7-13-24(25)29-19-17-28(18-20-29)15-10-16-30-26(31)22-11-5-6-12-23(22)27(30)32/h5-8,13-14,31-32H,2-4,9-12,15-21H2,1H3
InChIKeyHIJUGBHGMFCHHG-UHFFFAOYSA-N
MW453.63 g/mol
LogP4.73
Rot. Bonds11

About 2-[3-[4-(2-hexoxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol

2-[3-[4-(2-hexoxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol (PubChem CID 91375367) has the molecular formula C27H39N3O3 and a molecular weight of 453.63 g/mol. Its IUPAC name is 2-[3-[4-(2-hexoxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-[3-[4-(2-hexoxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
PubChem CID91375367
Molecular FormulaC27H39N3O3
Molecular Weight453.63 g/mol
Exact Mass453.30
IUPAC Name2-[3-[4-(2-hexoxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
SMILESCCCCCCOc1ccccc1N1CCN(CCCn2c(O)c3c(c2O)CC=CC3)CC1
InChIInChI=1S/C27H39N3O3/c1-2-3-4-9-21-33-25-14-8-7-13-24(25)29-19-17-28(18-20-29)15-10-16-30-26(31)22-11-5-6-12-23(22)27(30)32/h5-8,13-14,31-32H,2-4,9-12,15-21H2,1H3
InChIKeyHIJUGBHGMFCHHG-UHFFFAOYSA-N
XLogP4.73
TPSA61.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-octoxyphenyl)piperazine
CID 63461603
2-[3-[4-(3-hydroxy-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
CID 91377008
1-methyl-4-[2-[6-(4-phenylpiperidin-1-yl)hexoxy]phenyl]piperazine
CID 57233729
4-methyl-5-[2-[4-(2-pentoxyphenyl)piperazin-1-yl]ethyl]-1,3-thiazole
CID 54061893
1-(2-butoxyphenyl)pyrrolidine
CID 154391189
4-[4-(2-ethoxyphenyl)piperazin-1-yl]butanoic acid
CID 119134368
2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]isoindole-1,3-dione
CID 33055181
1-[2-(1,3-dioxolan-2-yl)ethyl]-4-(2-ethoxyphenyl)piperazine
CID 86795517
1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-prop-2-ynylpyrrole-2,5-diol
CID 91348674
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-undecoxypropan-2-ol
CID 110181867
4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butan-1-amine
CID 51357649
N-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]ethyl]-2-(1,3,5,6-tetrahydroxy-4,5,6,7-tetrahydroisoindol-2-yl)acetamide
CID 91281800

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2-hexoxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol?
The IUPAC name of 2-[3-[4-(2-hexoxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol (CID 91375367) is 2-[3-[4-(2-hexoxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol.
What is the SMILES notation for 2-[3-[4-(2-hexoxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol?
The canonical SMILES for 2-[3-[4-(2-hexoxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol is CCCCCCOc1ccccc1N1CCN(CCCn2c(O)c3c(c2O)CC=CC3)CC1.
What is the InChIKey of 2-[3-[4-(2-hexoxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol?
The InChIKey is HIJUGBHGMFCHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O3/c1-2-3-4-9-21-33-25-14-8-7-13-24(25)29-19-17-28(18-20-29)15-10-16-30-26(31)22-11-5-6-12-23(22)27(30)32/h5-8,13-14,31-32H,2-4,9-12,15-21H2,1H3.
What are the key properties of 2-[3-[4-(2-hexoxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol?
2-[3-[4-(2-hexoxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol has a molecular weight of 453.63 g/mol, XLogP of 4.73, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2-hexoxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol is sourced from PubChem (CID 91375367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).