1-[5-[5-[3-(dipropylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]-2,4-dihydroxyphenyl]ethanone

C26H34N2O5 — CID 143771227

IUPAC1-[5-[5-[3-(dipropylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]-2,4-dihydroxyphenyl]ethanone
SMILESCCCN(CCC)CCCOc1ccc2c(c1)CN(C(=O)c1cc(C(C)=O)c(O)cc1O)C2
InChIInChI=1S/C26H34N2O5/c1-4-9-27(10-5-2)11-6-12-33-21-8-7-19-16-28(17-20(19)13-21)26(32)23-14-22(18(3)29)24(30)15-25(23)31/h7-8,13-15,30-31H,4-6,9-12,16-17H2,1-3H3
InChIKeyZRBBNJJKBIPKDD-UHFFFAOYSA-N
MW454.57 g/mol
LogP4.35
Rot. Bonds11

About 1-[5-[5-[3-(dipropylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]-2,4-dihydroxyphenyl]ethanone

1-[5-[5-[3-(dipropylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]-2,4-dihydroxyphenyl]ethanone (PubChem CID 143771227) has the molecular formula C26H34N2O5 and a molecular weight of 454.57 g/mol. Its IUPAC name is 1-[5-[5-[3-(dipropylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]-2,4-dihydroxyphenyl]ethanone.

Molecular Properties

Compound Name1-[5-[5-[3-(dipropylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]-2,4-dihydroxyphenyl]ethanone
PubChem CID143771227
Molecular FormulaC26H34N2O5
Molecular Weight454.57 g/mol
Exact Mass454.25
IUPAC Name1-[5-[5-[3-(dipropylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]-2,4-dihydroxyphenyl]ethanone
SMILESCCCN(CCC)CCCOc1ccc2c(c1)CN(C(=O)c1cc(C(C)=O)c(O)cc1O)C2
InChIInChI=1S/C26H34N2O5/c1-4-9-27(10-5-2)11-6-12-33-21-8-7-19-16-28(17-20(19)13-21)26(32)23-14-22(18(3)29)24(30)15-25(23)31/h7-8,13-15,30-31H,4-6,9-12,16-17H2,1-3H3
InChIKeyZRBBNJJKBIPKDD-UHFFFAOYSA-N
XLogP4.35
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[5-[5-[3-(dipropylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]-2,4-dihydroxyphenyl]ethanone with MolForge

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Related Compounds

N-butyl-2,4-dihydroxy-N-methyl-5-(5-propoxy-1,3-dihydroisoindole-2-carbonyl)benzamide
CID 143771279
N-butyl-2,4-dihydroxy-N-methyl-5-[5-[3-(methylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]benzamide
CID 59614091
5-[5-[3-[ethyl(methyl)amino]propoxy]-1,3-dihydroisoindole-2-carbonyl]-2,4-dihydroxy-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 59614069
1-(5-acetyl-2,4-dihydroxyphenyl)ethanone;3-(3,4-diethylphenoxy)-N,N-dipropylpropan-1-amine;ethane;2-ethylthiophene
CID 143771304
2,4-dihydroxy-N-methyl-5-[5-[3-(methylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 59614105
5-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-2,4-dihydroxy-N-methyl-N-(thiophen-2-ylmethyl)benzamide
CID 59614009
3-butyl-5-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-2,4-dihydroxy-N-methylbenzamide
CID 158557147
[3-(cyclopentylmethyl)-6-hydroxy-2H-indazol-5-yl]-[5-[3-(dimethylamino)propoxy]-1,3-dihydroisoindol-2-yl]methanone
CID 135960018
[5-[3-(dimethylamino)propoxy]-1,3-dihydroisoindol-2-yl]-[6-hydroxy-3-(oxan-4-ylmethyl)-1H-indazol-5-yl]methanone
CID 154431320
N-(furan-2-ylmethyl)-2,4-dihydroxy-N-methyl-5-[5-(3-piperidin-1-ylpropoxy)-1,3-dihydroisoindole-2-carbonyl]benzamide
CID 59614130
1-[4-[2-(diethylamino)ethoxy]-2-hydroxyphenyl]ethanone
CID 24383
[5-[2-[ethyl(methyl)amino]ethoxy]-1,3-dihydroisoindol-2-yl]-[6-hydroxy-3-(3,3,3-trifluoropropyl)-1H-indazol-5-yl]methanone
CID 140554941

Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-[3-(dipropylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]-2,4-dihydroxyphenyl]ethanone?
The IUPAC name of 1-[5-[5-[3-(dipropylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]-2,4-dihydroxyphenyl]ethanone (CID 143771227) is 1-[5-[5-[3-(dipropylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]-2,4-dihydroxyphenyl]ethanone.
What is the SMILES notation for 1-[5-[5-[3-(dipropylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]-2,4-dihydroxyphenyl]ethanone?
The canonical SMILES for 1-[5-[5-[3-(dipropylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]-2,4-dihydroxyphenyl]ethanone is CCCN(CCC)CCCOc1ccc2c(c1)CN(C(=O)c1cc(C(C)=O)c(O)cc1O)C2.
What is the InChIKey of 1-[5-[5-[3-(dipropylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]-2,4-dihydroxyphenyl]ethanone?
The InChIKey is ZRBBNJJKBIPKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O5/c1-4-9-27(10-5-2)11-6-12-33-21-8-7-19-16-28(17-20(19)13-21)26(32)23-14-22(18(3)29)24(30)15-25(23)31/h7-8,13-15,30-31H,4-6,9-12,16-17H2,1-3H3.
What are the key properties of 1-[5-[5-[3-(dipropylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]-2,4-dihydroxyphenyl]ethanone?
1-[5-[5-[3-(dipropylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]-2,4-dihydroxyphenyl]ethanone has a molecular weight of 454.57 g/mol, XLogP of 4.35, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-[3-(dipropylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]-2,4-dihydroxyphenyl]ethanone is sourced from PubChem (CID 143771227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).