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

C37H42N6O5 — CID 90858257

IUPACN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1-methylimidazole-4-carboxamide
SMILESCOc1ccc([C@@H](CCCNC(=O)c2cn(C)cn2)N2C(=O)c3cccc(N4CCN(C(C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C37H42N6O5/c1-25(26-10-6-5-7-11-26)41-18-20-42(21-19-41)31-13-8-12-28-34(31)37(46)43(36(28)45)30(27-15-16-32(47-3)33(22-27)48-4)14-9-17-38-35(44)29-23-40(2)24-39-29/h5-8,10-13,15-16,22-25,30H,9,14,17-21H2,1-4H3,(H,38,44)/t25?,30-/m1/s1
InChIKeyIVZLSINCCOQAKY-BRUPJXTFSA-N
MW650.78 g/mol
LogP4.87
Rot. Bonds12

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

N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1-methylimidazole-4-carboxamide (PubChem CID 90858257) has the molecular formula C37H42N6O5 and a molecular weight of 650.78 g/mol. Its IUPAC name is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1-methylimidazole-4-carboxamide
PubChem CID90858257
Molecular FormulaC37H42N6O5
Molecular Weight650.78 g/mol
Exact Mass650.32
IUPAC NameN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1-methylimidazole-4-carboxamide
SMILESCOc1ccc([C@@H](CCCNC(=O)c2cn(C)cn2)N2C(=O)c3cccc(N4CCN(C(C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C37H42N6O5/c1-25(26-10-6-5-7-11-26)41-18-20-42(21-19-41)31-13-8-12-28-34(31)37(46)43(36(28)45)30(27-15-16-32(47-3)33(22-27)48-4)14-9-17-38-35(44)29-23-40(2)24-39-29/h5-8,10-13,15-16,22-25,30H,9,14,17-21H2,1-4H3,(H,38,44)/t25?,30-/m1/s1
InChIKeyIVZLSINCCOQAKY-BRUPJXTFSA-N
XLogP4.87
TPSA109.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.78
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[1-[[3-(1,3-Benzodioxol-5-ylmethyl)imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 397855
4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-N-(4-aminophenyl)-1-methylimidazole-2-carboxamide
CID 155429461
(R)-2-(4-(6-chloropyrazin-2-ylamino)-1-(3,4-dimethoxyphenyl)butyl)-4-(4-ethylpiperazin-1-yl)isoindolin-1-one
CID 45487747
N-((R)-4-(3,4-dimethoxyphenyl)-4-(1,3-dioxo-4-(4-((R)-1-phenylethyl)piperazin-1-yl)isoindolin-2-yl)butyl)-1,2-dimethyl-1H-imidazole-4-sulfonamide
CID 44597068
(R)-N-(4-(3,4-dimethoxyphenyl)-4-(4-(4-ethylpiperazin-1-yl)-1,3-dioxoisoindolin-2-yl)butyl)-1,2-dimethyl-1H-imidazole-4-sulfonamide
CID 44597069
(R)-N-(4-(3,4-dimethoxyphenyl)-4-(4-(4-ethylpiperazin-1-yl)-1-oxoisoindolin-2-yl)butyl)-1H-imidazole-4-sulfonamide
CID 45487731
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3Z)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-5-yl]acetamide
CID 72725141
1-cyclohexyl-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(2-pyridyl)benzimidazole-5-carboxamide
CID 490947
N-[2-[1-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]imidazol-4-yl]ethyl]acetamide
CID 46200414
N-[2-(3,4-Dimethoxyphenyl)ethyl]-3-{3H-imidazo[4,5-B]pyridin-3-YL}-2-methylbenzamide
CID 16022371
N-(1-Benzo[1,3]dioxol-5-ylmethyl-piperidin-4-yl)-2-[(3H-imidazol-4-ylmethyl)-amino]-5-methoxy-benzamide
CID 44403522
N-(1-Benzo[1,3]dioxol-5-ylmethyl-piperidin-4-yl)-5-methoxy-2-[(3-methyl-3H-imidazol-4-ylmethyl)-amino]-benzamide
CID 44403527

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1-methylimidazole-4-carboxamide?
The IUPAC name of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1-methylimidazole-4-carboxamide (CID 90858257) is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1-methylimidazole-4-carboxamide.
What is the SMILES notation for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1-methylimidazole-4-carboxamide?
The canonical SMILES for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1-methylimidazole-4-carboxamide is COc1ccc([C@@H](CCCNC(=O)c2cn(C)cn2)N2C(=O)c3cccc(N4CCN(C(C)c5ccccc5)CC4)c3C2=O)cc1OC.
What is the InChIKey of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1-methylimidazole-4-carboxamide?
The InChIKey is IVZLSINCCOQAKY-BRUPJXTFSA-N. The full InChI is InChI=1S/C37H42N6O5/c1-25(26-10-6-5-7-11-26)41-18-20-42(21-19-41)31-13-8-12-28-34(31)37(46)43(36(28)45)30(27-15-16-32(47-3)33(22-27)48-4)14-9-17-38-35(44)29-23-40(2)24-39-29/h5-8,10-13,15-16,22-25,30H,9,14,17-21H2,1-4H3,(H,38,44)/t25?,30-/m1/s1.
What are the key properties of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1-methylimidazole-4-carboxamide?
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1-methylimidazole-4-carboxamide has a molecular weight of 650.78 g/mol, XLogP of 4.87, 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-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1-methylimidazole-4-carboxamide is sourced from PubChem (CID 90858257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).