N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methylpyrazole-4-sulfonamide

C36H42N6O6S — CID 58295900

IUPACN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methylpyrazole-4-sulfonamide
SMILESCOc1ccc([C@@H](CCCNS(=O)(=O)c2cnn(C)c2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C36H42N6O6S/c1-25(26-10-6-5-7-11-26)40-18-20-41(21-19-40)31-13-8-12-29-34(31)36(44)42(35(29)43)30(27-15-16-32(47-3)33(22-27)48-4)14-9-17-38-49(45,46)28-23-37-39(2)24-28/h5-8,10-13,15-16,22-25,30,38H,9,14,17-21H2,1-4H3/t25-,30-/m1/s1
InChIKeyQJODYSYLGVURLQ-FYBSXPHGSA-N
MW686.84 g/mol
LogP4.42
Rot. Bonds13

About N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methylpyrazole-4-sulfonamide

N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methylpyrazole-4-sulfonamide (PubChem CID 58295900) has the molecular formula C36H42N6O6S and a molecular weight of 686.84 g/mol. Its IUPAC name is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methylpyrazole-4-sulfonamide
PubChem CID58295900
Molecular FormulaC36H42N6O6S
Molecular Weight686.84 g/mol
Exact Mass686.29
IUPAC NameN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methylpyrazole-4-sulfonamide
SMILESCOc1ccc([C@@H](CCCNS(=O)(=O)c2cnn(C)c2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C36H42N6O6S/c1-25(26-10-6-5-7-11-26)40-18-20-41(21-19-40)31-13-8-12-29-34(31)36(44)42(35(29)43)30(27-15-16-32(47-3)33(22-27)48-4)14-9-17-38-49(45,46)28-23-37-39(2)24-28/h5-8,10-13,15-16,22-25,30,38H,9,14,17-21H2,1-4H3/t25-,30-/m1/s1
InChIKeyQJODYSYLGVURLQ-FYBSXPHGSA-N
XLogP4.42
TPSA126.31 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.84
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methylpyrazole-4-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methylpyrazole-4-sulfonamide (CID 58295900) is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methylpyrazole-4-sulfonamide is COc1ccc([C@@H](CCCNS(=O)(=O)c2cnn(C)c2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.
What is the InChIKey of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methylpyrazole-4-sulfonamide?
The InChIKey is QJODYSYLGVURLQ-FYBSXPHGSA-N. The full InChI is InChI=1S/C36H42N6O6S/c1-25(26-10-6-5-7-11-26)40-18-20-41(21-19-40)31-13-8-12-29-34(31)36(44)42(35(29)43)30(27-15-16-32(47-3)33(22-27)48-4)14-9-17-38-49(45,46)28-23-37-39(2)24-28/h5-8,10-13,15-16,22-25,30,38H,9,14,17-21H2,1-4H3/t25-,30-/m1/s1.
What are the key properties of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methylpyrazole-4-sulfonamide?
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 686.84 g/mol, XLogP of 4.42, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 58295900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).