[(7R)-7-(3,4-dimethoxyphenyl)-7-[4-(4-ethylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]-2-methylheptan-2-yl] carbamate

C31H42N4O6 — CID 174563408

IUPAC[(7R)-7-(3,4-dimethoxyphenyl)-7-[4-(4-ethylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]-2-methylheptan-2-yl] carbamate
SMILESCCN1CCN(c2cccc3c2C(=O)N([C@H](CCCCC(C)(C)OC(N)=O)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIInChI=1S/C31H42N4O6/c1-6-33-16-18-34(19-17-33)24-12-9-10-22-27(24)29(37)35(28(22)36)23(11-7-8-15-31(2,3)41-30(32)38)21-13-14-25(39-4)26(20-21)40-5/h9-10,12-14,20,23H,6-8,11,15-19H2,1-5H3,(H2,32,38)/t23-/m1/s1
InChIKeyWITOGXWKBYDZMU-HSZRJFAPSA-N
MW566.70 g/mol
LogP4.62
Rot. Bonds12

About [(7R)-7-(3,4-dimethoxyphenyl)-7-[4-(4-ethylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]-2-methylheptan-2-yl] carbamate

[(7R)-7-(3,4-dimethoxyphenyl)-7-[4-(4-ethylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]-2-methylheptan-2-yl] carbamate (PubChem CID 174563408) has the molecular formula C31H42N4O6 and a molecular weight of 566.70 g/mol. Its IUPAC name is [(7R)-7-(3,4-dimethoxyphenyl)-7-[4-(4-ethylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]-2-methylheptan-2-yl] carbamate.

Molecular Properties

Compound Name[(7R)-7-(3,4-dimethoxyphenyl)-7-[4-(4-ethylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]-2-methylheptan-2-yl] carbamate
PubChem CID174563408
Molecular FormulaC31H42N4O6
Molecular Weight566.70 g/mol
Exact Mass566.31
IUPAC Name[(7R)-7-(3,4-dimethoxyphenyl)-7-[4-(4-ethylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]-2-methylheptan-2-yl] carbamate
SMILESCCN1CCN(c2cccc3c2C(=O)N([C@H](CCCCC(C)(C)OC(N)=O)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIInChI=1S/C31H42N4O6/c1-6-33-16-18-34(19-17-33)24-12-9-10-22-27(24)29(37)35(28(22)36)23(11-7-8-15-31(2,3)41-30(32)38)21-13-14-25(39-4)26(20-21)40-5/h9-10,12-14,20,23H,6-8,11,15-19H2,1-5H3,(H2,32,38)/t23-/m1/s1
InChIKeyWITOGXWKBYDZMU-HSZRJFAPSA-N
XLogP4.62
TPSA114.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.70
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(7R)-7-(3,4-dimethoxyphenyl)-7-[4-(4-ethylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]-2-methylheptan-2-yl] carbamate with MolForge

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Related Compounds

2-[1-(3,4-dimethoxyphenyl)-4-ethoxybutyl]-4-(4-ethylpiperazin-1-yl)isoindole-1,3-dione
CID 67046112
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenylmethoxybutyl]-4-(4-ethylpiperazin-1-yl)isoindole-1,3-dione
CID 58295945
2-[(1R)-4-[(2,6-difluorophenyl)methoxy]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)isoindole-1,3-dione
CID 58295901
tert-butyl N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]carbamate
CID 67046298
2-[4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-[4-(furan-3-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
CID 67140224
4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoindol-2-yl]butanamide
CID 67140614
4-[4-(4-cyclobutylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]-4-(3,4-dimethoxyphenyl)butanamide
CID 67140183
N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 67046215
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(methylamino)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione
CID 58296027
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2-methylhexanamide
CID 70314425
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-2-methoxyacetamide
CID 91578746
N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-2-methoxyacetamide
CID 67046460

Frequently Asked Questions

What is the IUPAC name of [(7R)-7-(3,4-dimethoxyphenyl)-7-[4-(4-ethylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]-2-methylheptan-2-yl] carbamate?
The IUPAC name of [(7R)-7-(3,4-dimethoxyphenyl)-7-[4-(4-ethylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]-2-methylheptan-2-yl] carbamate (CID 174563408) is [(7R)-7-(3,4-dimethoxyphenyl)-7-[4-(4-ethylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]-2-methylheptan-2-yl] carbamate.
What is the SMILES notation for [(7R)-7-(3,4-dimethoxyphenyl)-7-[4-(4-ethylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]-2-methylheptan-2-yl] carbamate?
The canonical SMILES for [(7R)-7-(3,4-dimethoxyphenyl)-7-[4-(4-ethylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]-2-methylheptan-2-yl] carbamate is CCN1CCN(c2cccc3c2C(=O)N([C@H](CCCCC(C)(C)OC(N)=O)c2ccc(OC)c(OC)c2)C3=O)CC1.
What is the InChIKey of [(7R)-7-(3,4-dimethoxyphenyl)-7-[4-(4-ethylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]-2-methylheptan-2-yl] carbamate?
The InChIKey is WITOGXWKBYDZMU-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H42N4O6/c1-6-33-16-18-34(19-17-33)24-12-9-10-22-27(24)29(37)35(28(22)36)23(11-7-8-15-31(2,3)41-30(32)38)21-13-14-25(39-4)26(20-21)40-5/h9-10,12-14,20,23H,6-8,11,15-19H2,1-5H3,(H2,32,38)/t23-/m1/s1.
What are the key properties of [(7R)-7-(3,4-dimethoxyphenyl)-7-[4-(4-ethylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]-2-methylheptan-2-yl] carbamate?
[(7R)-7-(3,4-dimethoxyphenyl)-7-[4-(4-ethylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]-2-methylheptan-2-yl] carbamate has a molecular weight of 566.70 g/mol, XLogP of 4.62, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-7-(3,4-dimethoxyphenyl)-7-[4-(4-ethylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]-2-methylheptan-2-yl] carbamate is sourced from PubChem (CID 174563408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).