N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-1-methylimidazole-4-sulfonamide

C30H40N6O5S — CID 25124399

IUPACN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-1-methylimidazole-4-sulfonamide
SMILESCCN1CCN(c2cccc3c2CN([C@H](CCCNS(=O)(=O)c2cn(C)cn2)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIInChI=1S/C30H40N6O5S/c1-5-34-14-16-35(17-15-34)26-9-6-8-23-24(26)19-36(30(23)37)25(22-11-12-27(40-3)28(18-22)41-4)10-7-13-32-42(38,39)29-20-33(2)21-31-29/h6,8-9,11-12,18,20-21,25,32H,5,7,10,13-17,19H2,1-4H3/t25-/m1/s1
InChIKeyDHLDIWPCSAZKLC-RUZDIDTESA-N
MW596.75 g/mol
LogP3.04
Rot. Bonds12

About N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-1-methylimidazole-4-sulfonamide

N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-1-methylimidazole-4-sulfonamide (PubChem CID 25124399) has the molecular formula C30H40N6O5S and a molecular weight of 596.75 g/mol. Its IUPAC name is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-1-methylimidazole-4-sulfonamide
PubChem CID25124399
Molecular FormulaC30H40N6O5S
Molecular Weight596.75 g/mol
Exact Mass596.28
IUPAC NameN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-1-methylimidazole-4-sulfonamide
SMILESCCN1CCN(c2cccc3c2CN([C@H](CCCNS(=O)(=O)c2cn(C)cn2)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIInChI=1S/C30H40N6O5S/c1-5-34-14-16-35(17-15-34)26-9-6-8-23-24(26)19-36(30(23)37)25(22-11-12-27(40-3)28(18-22)41-4)10-7-13-32-42(38,39)29-20-33(2)21-31-29/h6,8-9,11-12,18,20-21,25,32H,5,7,10,13-17,19H2,1-4H3/t25-/m1/s1
InChIKeyDHLDIWPCSAZKLC-RUZDIDTESA-N
XLogP3.04
TPSA109.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.75
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-1-methylimidazole-4-sulfonamide (CID 25124399) is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-1-methylimidazole-4-sulfonamide is CCN1CCN(c2cccc3c2CN([C@H](CCCNS(=O)(=O)c2cn(C)cn2)c2ccc(OC)c(OC)c2)C3=O)CC1.
What is the InChIKey of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is DHLDIWPCSAZKLC-RUZDIDTESA-N. The full InChI is InChI=1S/C30H40N6O5S/c1-5-34-14-16-35(17-15-34)26-9-6-8-23-24(26)19-36(30(23)37)25(22-11-12-27(40-3)28(18-22)41-4)10-7-13-32-42(38,39)29-20-33(2)21-31-29/h6,8-9,11-12,18,20-21,25,32H,5,7,10,13-17,19H2,1-4H3/t25-/m1/s1.
What are the key properties of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-1-methylimidazole-4-sulfonamide?
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 596.75 g/mol, XLogP of 3.04, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 25124399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).