1-[4-[2-[3-ethyl-1-[4-hydroxy-3-(2-methylbutoxy)phenyl]pentan-3-yl]-1,3-dihydroisoindole-4-carbonyl]piperazin-1-yl]propan-1-one

C34H49N3O4 — CID 137448600

IUPAC1-[4-[2-[3-ethyl-1-[4-hydroxy-3-(2-methylbutoxy)phenyl]pentan-3-yl]-1,3-dihydroisoindole-4-carbonyl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(C(=O)c2cccc3c2CN(C(CC)(CC)CCc2ccc(O)c(OCC(C)CC)c2)C3)CC1
InChIInChI=1S/C34H49N3O4/c1-6-25(5)24-41-31-21-26(13-14-30(31)38)15-16-34(8-3,9-4)37-22-27-11-10-12-28(29(27)23-37)33(40)36-19-17-35(18-20-36)32(39)7-2/h10-14,21,25,38H,6-9,15-20,22-24H2,1-5H3
InChIKeySPDMMFSTZAHYLX-UHFFFAOYSA-N
MW563.78 g/mol
LogP6.02
Rot. Bonds12

About 1-[4-[2-[3-ethyl-1-[4-hydroxy-3-(2-methylbutoxy)phenyl]pentan-3-yl]-1,3-dihydroisoindole-4-carbonyl]piperazin-1-yl]propan-1-one

1-[4-[2-[3-ethyl-1-[4-hydroxy-3-(2-methylbutoxy)phenyl]pentan-3-yl]-1,3-dihydroisoindole-4-carbonyl]piperazin-1-yl]propan-1-one (PubChem CID 137448600) has the molecular formula C34H49N3O4 and a molecular weight of 563.78 g/mol. Its IUPAC name is 1-[4-[2-[3-ethyl-1-[4-hydroxy-3-(2-methylbutoxy)phenyl]pentan-3-yl]-1,3-dihydroisoindole-4-carbonyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[2-[3-ethyl-1-[4-hydroxy-3-(2-methylbutoxy)phenyl]pentan-3-yl]-1,3-dihydroisoindole-4-carbonyl]piperazin-1-yl]propan-1-one
PubChem CID137448600
Molecular FormulaC34H49N3O4
Molecular Weight563.78 g/mol
Exact Mass563.37
IUPAC Name1-[4-[2-[3-ethyl-1-[4-hydroxy-3-(2-methylbutoxy)phenyl]pentan-3-yl]-1,3-dihydroisoindole-4-carbonyl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(C(=O)c2cccc3c2CN(C(CC)(CC)CCc2ccc(O)c(OCC(C)CC)c2)C3)CC1
InChIInChI=1S/C34H49N3O4/c1-6-25(5)24-41-31-21-26(13-14-30(31)38)15-16-34(8-3,9-4)37-22-27-11-10-12-28(29(27)23-37)33(40)36-19-17-35(18-20-36)32(39)7-2/h10-14,21,25,38H,6-9,15-20,22-24H2,1-5H3
InChIKeySPDMMFSTZAHYLX-UHFFFAOYSA-N
XLogP6.02
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.78
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-piperazin-1-ylmethanone
CID 118278079
[2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-piperazin-1-ylmethanone;methane
CID 162193579
prop-2-enyl 4-[2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindole-4-carbonyl]piperazine-1-carboxylate
CID 142475202
[2-[4-(3,4-dihydroxyphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-morpholin-4-ylmethanone
CID 123980132
phenyl 4-[2-[4-(3-methoxy-4-methylphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindole-4-carbonyl]piperazine-1-carboxylate
CID 171588776
2-[4-[4-hydroxy-3-[(2-methylpropan-2-yl)oxy]phenyl]-2-methylbutan-2-yl]-N,N-dimethyl-1,3-dihydroisoindole-4-carboxamide
CID 118282980
2-amino-1-[4-(2-tert-butyl-1,3-dihydroisoindole-4-carbonyl)piperazin-1-yl]ethanone
CID 155138829
2-[4-(4-hydroxy-3-methoxyphenyl)-2-methylbutan-2-yl]-N-(2-methoxyethyl)-1,3-dihydroisoindole-4-carboxamide
CID 118283024
[2-[1-(4-chlorophenyl)-3-methylpentan-3-yl]-1,3-dihydroisoindol-4-yl]-piperazin-1-ylmethanone
CID 167146753
[2-[4-[4-hydroxy-3-(trifluoromethoxy)phenyl]-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl] formate
CID 139208783
4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-methoxyphenol;[4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-methoxyphenyl] N,N-dimethylcarbamate;[4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-methoxyphenyl] N,N-dimethylcarbamate
CID 159082266
4-[3-(5,7-dihydro-[1,3]dioxolo[4,5-f]isoindol-6-yl)-3-methylbutyl]-2-propan-2-yloxyphenol;4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-methoxyphenol;4-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-propan-2-yloxyphenol;4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-propan-2-yloxyphenol;4-fluoro-2-[4-(4-fluorophenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindole;2-[4-(4-fluorophenyl)-2-methylbutan-2-yl]-5,6-dimethoxy-1,3-dihydroisoindole;[2-[4-(4-hydroxy-3-methylphenyl)-2-methylbutan-2-yl]-1,3-dihydroisoindol-4-yl]-piperazin-1-ylmethanone;4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenol
CID 160514310

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[3-ethyl-1-[4-hydroxy-3-(2-methylbutoxy)phenyl]pentan-3-yl]-1,3-dihydroisoindole-4-carbonyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[2-[3-ethyl-1-[4-hydroxy-3-(2-methylbutoxy)phenyl]pentan-3-yl]-1,3-dihydroisoindole-4-carbonyl]piperazin-1-yl]propan-1-one (CID 137448600) is 1-[4-[2-[3-ethyl-1-[4-hydroxy-3-(2-methylbutoxy)phenyl]pentan-3-yl]-1,3-dihydroisoindole-4-carbonyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[2-[3-ethyl-1-[4-hydroxy-3-(2-methylbutoxy)phenyl]pentan-3-yl]-1,3-dihydroisoindole-4-carbonyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[2-[3-ethyl-1-[4-hydroxy-3-(2-methylbutoxy)phenyl]pentan-3-yl]-1,3-dihydroisoindole-4-carbonyl]piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(C(=O)c2cccc3c2CN(C(CC)(CC)CCc2ccc(O)c(OCC(C)CC)c2)C3)CC1.
What is the InChIKey of 1-[4-[2-[3-ethyl-1-[4-hydroxy-3-(2-methylbutoxy)phenyl]pentan-3-yl]-1,3-dihydroisoindole-4-carbonyl]piperazin-1-yl]propan-1-one?
The InChIKey is SPDMMFSTZAHYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N3O4/c1-6-25(5)24-41-31-21-26(13-14-30(31)38)15-16-34(8-3,9-4)37-22-27-11-10-12-28(29(27)23-37)33(40)36-19-17-35(18-20-36)32(39)7-2/h10-14,21,25,38H,6-9,15-20,22-24H2,1-5H3.
What are the key properties of 1-[4-[2-[3-ethyl-1-[4-hydroxy-3-(2-methylbutoxy)phenyl]pentan-3-yl]-1,3-dihydroisoindole-4-carbonyl]piperazin-1-yl]propan-1-one?
1-[4-[2-[3-ethyl-1-[4-hydroxy-3-(2-methylbutoxy)phenyl]pentan-3-yl]-1,3-dihydroisoindole-4-carbonyl]piperazin-1-yl]propan-1-one has a molecular weight of 563.78 g/mol, XLogP of 6.02, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[3-ethyl-1-[4-hydroxy-3-(2-methylbutoxy)phenyl]pentan-3-yl]-1,3-dihydroisoindole-4-carbonyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 137448600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).