N-[2-(3,4-dimethoxyphenyl)-2-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]ethyl]-N'-[3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]propyl]-2,3-dipyridin-4-ylbutanediamide

C75H78N10O10 — CID 123802449

IUPACN-[2-(3,4-dimethoxyphenyl)-2-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]ethyl]-N'-[3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]propyl]-2,3-dipyridin-4-ylbutanediamide
SMILESCOc1ccc(C(CCNC(=O)C(c2ccncc2)C(C(=O)NCC(c2ccc(OC)c(OC)c2)N2C(=O)c3cccc(N4CCN(C(C)c5ccccc5)CC4)c3C2=O)c2ccncc2)N2C(=O)c3cccc(N4CCN(C(C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C75H78N10O10/c1-48(50-15-9-7-10-16-50)80-37-41-82(42-38-80)59-21-13-19-56-68(59)74(90)84(72(56)88)58(54-23-25-62(92-3)64(45-54)94-5)31-36-78-70(86)66(52-27-32-76-33-28-52)67(53-29-34-77-35-30-53)71(87)79-47-61(55-24-26-63(93-4)65(46-55)95-6)85-73(89)57-20-14-22-60(69(57)75(85)91)83-43-39-81(40-44-83)49(2)51-17-11-8-12-18-51/h7-30,32-35,45-46,48-49,58,61,66-67H,31,36-44,47H2,1-6H3,(H,78,86)(H,79,87)
InChIKeyLBMBBTRTLNDKQX-UHFFFAOYSA-N
MW1279.51 g/mol
LogP9.84
Rot. Bonds24

About N-[2-(3,4-dimethoxyphenyl)-2-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]ethyl]-N'-[3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]propyl]-2,3-dipyridin-4-ylbutanediamide

N-[2-(3,4-dimethoxyphenyl)-2-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]ethyl]-N'-[3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]propyl]-2,3-dipyridin-4-ylbutanediamide (PubChem CID 123802449) has the molecular formula C75H78N10O10 and a molecular weight of 1279.51 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)-2-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]ethyl]-N'-[3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]propyl]-2,3-dipyridin-4-ylbutanediamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)-2-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]ethyl]-N'-[3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]propyl]-2,3-dipyridin-4-ylbutanediamide
PubChem CID123802449
Molecular FormulaC75H78N10O10
Molecular Weight1279.51 g/mol
Exact Mass1278.59
IUPAC NameN-[2-(3,4-dimethoxyphenyl)-2-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]ethyl]-N'-[3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]propyl]-2,3-dipyridin-4-ylbutanediamide
SMILESCOc1ccc(C(CCNC(=O)C(c2ccncc2)C(C(=O)NCC(c2ccc(OC)c(OC)c2)N2C(=O)c3cccc(N4CCN(C(C)c5ccccc5)CC4)c3C2=O)c2ccncc2)N2C(=O)c3cccc(N4CCN(C(C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C75H78N10O10/c1-48(50-15-9-7-10-16-50)80-37-41-82(42-38-80)59-21-13-19-56-68(59)74(90)84(72(56)88)58(54-23-25-62(92-3)64(45-54)94-5)31-36-78-70(86)66(52-27-32-76-33-28-52)67(53-29-34-77-35-30-53)71(87)79-47-61(55-24-26-63(93-4)65(46-55)95-6)85-73(89)57-20-14-22-60(69(57)75(85)91)83-43-39-81(40-44-83)49(2)51-17-11-8-12-18-51/h7-30,32-35,45-46,48-49,58,61,66-67H,31,36-44,47H2,1-6H3,(H,78,86)(H,79,87)
InChIKeyLBMBBTRTLNDKQX-UHFFFAOYSA-N
XLogP9.84
TPSA208.62 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001279.51
LogP ≤ 59.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze N-[2-(3,4-dimethoxyphenyl)-2-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]ethyl]-N'-[3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]propyl]-2,3-dipyridin-4-ylbutanediamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]-2-[3-methoxy-5-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)anilino]acetamide
CID 139373725
10-methoxy-N-[2-[4-[1-[2-[(10-methoxy-7H-pyrido[4,3-c]carbazole-6-carbonyl)amino]ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]-7H-pyrido[4,3-c]carbazole-6-carboxamide
CID 15156562
1-[[(2S,3S,4S)-1-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-4-carboxamide
CID 138694163
[4-[[4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl 1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 162689363
4-[4-[[1-[[1-(3-Aminopropyl)-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 169787946
3-fluoro-N-[4-[2-[4-[3-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]phenyl]piperazin-1-yl]ethyl]cyclohexyl]-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]benzamide
CID 172265430
3-fluoro-N-[4-[[4-[3-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]phenyl]piperazin-1-yl]methyl]cyclohexyl]-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]benzamide
CID 172265467
US9765056, Example 98
CID 117834882
1-(9,10-dimethoxy-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-2-yl)-2-(1H-indol-3-yl)ethane-1,2-dione
CID 132461034
N-[(3,4-dimethoxyphenyl)methyl]-10-phenyl-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide
CID 10116510
N-[(3,4-dimethoxyphenyl)methyl]-10-(4-methoxyphenyl)-9,10-dihydro-4H-indolizino[6,7-b]indole-3-carboxamide
CID 10207589
2-[2-(3,4-dimethoxyphenyl)ethyl]-7-(pyridin-4-ylmethylamino)-3H-isoindol-1-one
CID 11315645

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)-2-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]ethyl]-N'-[3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]propyl]-2,3-dipyridin-4-ylbutanediamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)-2-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]ethyl]-N'-[3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]propyl]-2,3-dipyridin-4-ylbutanediamide (CID 123802449) is N-[2-(3,4-dimethoxyphenyl)-2-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]ethyl]-N'-[3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]propyl]-2,3-dipyridin-4-ylbutanediamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)-2-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]ethyl]-N'-[3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]propyl]-2,3-dipyridin-4-ylbutanediamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)-2-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]ethyl]-N'-[3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]propyl]-2,3-dipyridin-4-ylbutanediamide is COc1ccc(C(CCNC(=O)C(c2ccncc2)C(C(=O)NCC(c2ccc(OC)c(OC)c2)N2C(=O)c3cccc(N4CCN(C(C)c5ccccc5)CC4)c3C2=O)c2ccncc2)N2C(=O)c3cccc(N4CCN(C(C)c5ccccc5)CC4)c3C2=O)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)-2-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]ethyl]-N'-[3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]propyl]-2,3-dipyridin-4-ylbutanediamide?
The InChIKey is LBMBBTRTLNDKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H78N10O10/c1-48(50-15-9-7-10-16-50)80-37-41-82(42-38-80)59-21-13-19-56-68(59)74(90)84(72(56)88)58(54-23-25-62(92-3)64(45-54)94-5)31-36-78-70(86)66(52-27-32-76-33-28-52)67(53-29-34-77-35-30-53)71(87)79-47-61(55-24-26-63(93-4)65(46-55)95-6)85-73(89)57-20-14-22-60(69(57)75(85)91)83-43-39-81(40-44-83)49(2)51-17-11-8-12-18-51/h7-30,32-35,45-46,48-49,58,61,66-67H,31,36-44,47H2,1-6H3,(H,78,86)(H,79,87).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)-2-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]ethyl]-N'-[3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]propyl]-2,3-dipyridin-4-ylbutanediamide?
N-[2-(3,4-dimethoxyphenyl)-2-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]ethyl]-N'-[3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]propyl]-2,3-dipyridin-4-ylbutanediamide has a molecular weight of 1279.51 g/mol, XLogP of 9.84, 24 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)-2-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]ethyl]-N'-[3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]propyl]-2,3-dipyridin-4-ylbutanediamide is sourced from PubChem (CID 123802449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).