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

C37H42N6O5 — CID 91437432

IUPACN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1-methylimidazole-2-carboxamide
SMILESCOc1ccc([C@@H](CCCNC(=O)c2nccn2C)N2C(=O)c3cccc(N4CCN(C(C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C37H42N6O5/c1-25(26-10-6-5-7-11-26)41-20-22-42(23-21-41)30-13-8-12-28-33(30)37(46)43(36(28)45)29(27-15-16-31(47-3)32(24-27)48-4)14-9-17-39-35(44)34-38-18-19-40(34)2/h5-8,10-13,15-16,18-19,24-25,29H,9,14,17,20-23H2,1-4H3,(H,39,44)/t25?,29-/m1/s1
InChIKeyLXEZRYHLMMKKPD-SNSSHHSLSA-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-2-carboxamide

N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1-methylimidazole-2-carboxamide (PubChem CID 91437432) 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-2-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-2-carboxamide
PubChem CID91437432
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-2-carboxamide
SMILESCOc1ccc([C@@H](CCCNC(=O)c2nccn2C)N2C(=O)c3cccc(N4CCN(C(C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C37H42N6O5/c1-25(26-10-6-5-7-11-26)41-20-22-42(23-21-41)30-13-8-12-28-33(30)37(46)43(36(28)45)29(27-15-16-31(47-3)32(24-27)48-4)14-9-17-39-35(44)34-38-18-19-40(34)2/h5-8,10-13,15-16,18-19,24-25,29H,9,14,17,20-23H2,1-4H3,(H,39,44)/t25?,29-/m1/s1
InChIKeyLXEZRYHLMMKKPD-SNSSHHSLSA-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

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
4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methyl-N-[4-[[4-methyl-4-(methyldisulfanyl)pentanoyl]amino]phenyl]imidazole-2-carboxamide
CID 155566255
3-Benzo[1,3]dioxol-5-yl-2-(4-imidazol-1-yl-phenyl)-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11293808
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-(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-[(1H-imidazol-2-ylmethyl)-amino]-5-methoxy-benzamide
CID 44403516
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-2-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-2-carboxamide (CID 91437432) is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1-methylimidazole-2-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-2-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-2-carboxamide is COc1ccc([C@@H](CCCNC(=O)c2nccn2C)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-2-carboxamide?
The InChIKey is LXEZRYHLMMKKPD-SNSSHHSLSA-N. The full InChI is InChI=1S/C37H42N6O5/c1-25(26-10-6-5-7-11-26)41-20-22-42(23-21-41)30-13-8-12-28-33(30)37(46)43(36(28)45)29(27-15-16-31(47-3)32(24-27)48-4)14-9-17-39-35(44)34-38-18-19-40(34)2/h5-8,10-13,15-16,18-19,24-25,29H,9,14,17,20-23H2,1-4H3,(H,39,44)/t25?,29-/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-2-carboxamide?
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-1-methylimidazole-2-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-2-carboxamide is sourced from PubChem (CID 91437432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).