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

C74H82N12O10 — CID 158784050

IUPACN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-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-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]pyridazine-4-carboxamide
SMILESCOc1ccc([C@@H](CCCNC(=O)c2ccnnc2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.COc1ccc([C@@H](CCCNC(=O)c2nccn2C)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C37H42N6O5.C37H40N6O5/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;1-25(26-9-5-4-6-10-26)41-19-21-42(22-20-41)31-12-7-11-29-34(31)37(46)43(36(29)45)30(27-14-15-32(47-2)33(23-27)48-3)13-8-17-38-35(44)28-16-18-39-40-24-28/h5-8,10-13,15-16,18-19,24-25,29H,9,14,17,20-23H2,1-4H3,(H,39,44);4-7,9-12,14-16,18,23-25,30H,8,13,17,19-22H2,1-3H3,(H,38,44)/t25-,29-;25-,30-/m11/s1
InChIKeyIRLIQLZIMMMLEV-NOGDQSEHSA-N
MW1299.54 g/mol
LogP9.79
Rot. Bonds24

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

N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-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-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]pyridazine-4-carboxamide (PubChem CID 158784050) has the molecular formula C74H82N12O10 and a molecular weight of 1299.54 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-methylimidazole-2-carboxamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]pyridazine-4-carboxamide.

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-methylimidazole-2-carboxamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]pyridazine-4-carboxamide
PubChem CID158784050
Molecular FormulaC74H82N12O10
Molecular Weight1299.54 g/mol
Exact Mass1298.63
IUPAC NameN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-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-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]pyridazine-4-carboxamide
SMILESCOc1ccc([C@@H](CCCNC(=O)c2ccnnc2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.COc1ccc([C@@H](CCCNC(=O)c2nccn2C)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C37H42N6O5.C37H40N6O5/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;1-25(26-9-5-4-6-10-26)41-19-21-42(22-20-41)31-12-7-11-29-34(31)37(46)43(36(29)45)30(27-14-15-32(47-2)33(23-27)48-3)13-8-17-38-35(44)28-16-18-39-40-24-28/h5-8,10-13,15-16,18-19,24-25,29H,9,14,17,20-23H2,1-4H3,(H,39,44);4-7,9-12,14-16,18,23-25,30H,8,13,17,19-22H2,1-3H3,(H,38,44)/t25-,29-;25-,30-/m11/s1
InChIKeyIRLIQLZIMMMLEV-NOGDQSEHSA-N
XLogP9.79
TPSA226.44 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001299.54
LogP ≤ 59.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

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

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Related Compounds

4-((2-(2-(2-(2-(4-((R)-3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl)ethoxy)ethoxy)ethoxy)ethyl)amino)-2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione
CID 155358332
(7S)-7-[1-[1-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazole-4-carbonyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 156049870
(7S)-7-[1-[1-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazole-4-carbonyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 156049931
(7S)-7-[1-[1-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazole-4-carbonyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 156049941
3-(4-(3-(2-(2-(2-(4-((R)-3-(4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl)ethoxy)ethoxy)ethoxy)propyl)-1-oxoisoindolin-2-yl)piperidine-2,6-dione
CID 156259935
3-[7-[2-[2-[2-[2-[4-[[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168282324
[4-[7-(3,4-Dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(4-methoxyanilino)-3-pyridinyl]methanone
CID 127033084
(2-Anilino-3-pyridinyl)-[4-[7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone
CID 127033357
[4-[7-(3,4-Dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(4-fluoroanilino)-3-pyridinyl]methanone
CID 127033358
alpha1A-AR Degrader 9c
CID 164517028
4-[2-[2-[2-[2-[4-[3-[4-Amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 147324330
3-[7-[3-[2-[2-[2-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156259937

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-methylimidazole-2-carboxamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]pyridazine-4-carboxamide?
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-methylimidazole-2-carboxamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]pyridazine-4-carboxamide (CID 158784050) is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-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-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]pyridazine-4-carboxamide.
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-methylimidazole-2-carboxamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]pyridazine-4-carboxamide?
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-methylimidazole-2-carboxamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]pyridazine-4-carboxamide is COc1ccc([C@@H](CCCNC(=O)c2ccnnc2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.COc1ccc([C@@H](CCCNC(=O)c2nccn2C)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-methylimidazole-2-carboxamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]pyridazine-4-carboxamide?
The InChIKey is IRLIQLZIMMMLEV-NOGDQSEHSA-N. The full InChI is InChI=1S/C37H42N6O5.C37H40N6O5/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;1-25(26-9-5-4-6-10-26)41-19-21-42(22-20-41)31-12-7-11-29-34(31)37(46)43(36(29)45)30(27-14-15-32(47-2)33(23-27)48-3)13-8-17-38-35(44)28-16-18-39-40-24-28/h5-8,10-13,15-16,18-19,24-25,29H,9,14,17,20-23H2,1-4H3,(H,39,44);4-7,9-12,14-16,18,23-25,30H,8,13,17,19-22H2,1-3H3,(H,38,44)/t25-,29-;25-,30-/m11/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-methylimidazole-2-carboxamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]pyridazine-4-carboxamide?
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-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-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]pyridazine-4-carboxamide has a molecular weight of 1299.54 g/mol, XLogP of 9.79, 24 rotatable bonds, 2 hydrogen bond donors, and 18 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-methylimidazole-2-carboxamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]pyridazine-4-carboxamide is sourced from PubChem (CID 158784050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).