2-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]guanidine;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methylpyrrole-2-carboxamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyrimidin-2-ylamino)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione

C107H123N17O13 — CID 158538981

IUPAC2-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]guanidine;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methylpyrrole-2-carboxamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyrimidin-2-ylamino)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione
SMILESCOc1ccc([C@@H](CCCN=C(N)N)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.COc1ccc([C@@H](CCCNC(=O)c2cccn2C)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.COc1ccc([C@@H](CCCNc2ncccn2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C38H43N5O5.C36H40N6O4.C33H40N6O4/c1-26(27-11-6-5-7-12-27)41-21-23-42(24-22-41)31-14-8-13-29-35(31)38(46)43(37(29)45)30(28-17-18-33(47-3)34(25-28)48-4)15-9-19-39-36(44)32-16-10-20-40(32)2;1-25(26-10-5-4-6-11-26)40-20-22-41(23-21-40)30-13-7-12-28-33(30)35(44)42(34(28)43)29(14-8-17-37-36-38-18-9-19-39-36)27-15-16-31(45-2)32(24-27)46-3;1-22(23-9-5-4-6-10-23)37-17-19-38(20-18-37)27-12-7-11-25-30(27)32(41)39(31(25)40)26(13-8-16-36-33(34)35)24-14-15-28(42-2)29(21-24)43-3/h5-8,10-14,16-18,20,25-26,30H,9,15,19,21-24H2,1-4H3,(H,39,44);4-7,9-13,15-16,18-19,24-25,29H,8,14,17,20-23H2,1-3H3,(H,37,38,39);4-7,9-12,14-15,21-22,26H,8,13,16-20H2,1-3H3,(H4,34,35,36)/t26-,30-;25-,29-;22-,26-/m111/s1
InChIKeyHOHDHNYXFLTVTC-OPVXRXHHSA-N
MW1855.27 g/mol
LogP15.06
Rot. Bonds35

About 2-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]guanidine;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methylpyrrole-2-carboxamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyrimidin-2-ylamino)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione

2-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]guanidine;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methylpyrrole-2-carboxamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyrimidin-2-ylamino)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione (PubChem CID 158538981) has the molecular formula C107H123N17O13 and a molecular weight of 1855.27 g/mol. Its IUPAC name is 2-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]guanidine;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methylpyrrole-2-carboxamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyrimidin-2-ylamino)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]guanidine;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methylpyrrole-2-carboxamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyrimidin-2-ylamino)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione
PubChem CID158538981
Molecular FormulaC107H123N17O13
Molecular Weight1855.27 g/mol
Exact Mass1853.95
IUPAC Name2-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]guanidine;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methylpyrrole-2-carboxamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyrimidin-2-ylamino)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione
SMILESCOc1ccc([C@@H](CCCN=C(N)N)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.COc1ccc([C@@H](CCCNC(=O)c2cccn2C)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.COc1ccc([C@@H](CCCNc2ncccn2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C38H43N5O5.C36H40N6O4.C33H40N6O4/c1-26(27-11-6-5-7-12-27)41-21-23-42(24-22-41)31-14-8-13-29-35(31)38(46)43(37(29)45)30(28-17-18-33(47-3)34(25-28)48-4)15-9-19-39-36(44)32-16-10-20-40(32)2;1-25(26-10-5-4-6-11-26)40-20-22-41(23-21-40)30-13-7-12-28-33(30)35(44)42(34(28)43)29(14-8-17-37-36-38-18-9-19-39-36)27-15-16-31(45-2)32(24-27)46-3;1-22(23-9-5-4-6-10-23)37-17-19-38(20-18-37)27-12-7-11-25-30(27)32(41)39(31(25)40)26(13-8-16-36-33(34)35)24-14-15-28(42-2)29(21-24)43-3/h5-8,10-14,16-18,20,25-26,30H,9,15,19,21-24H2,1-4H3,(H,39,44);4-7,9-13,15-16,18-19,24-25,29H,8,14,17,20-23H2,1-3H3,(H,37,38,39);4-7,9-12,14-15,21-22,26H,8,13,16-20H2,1-3H3,(H4,34,35,36)/t26-,30-;25-,29-;22-,26-/m111/s1
InChIKeyHOHDHNYXFLTVTC-OPVXRXHHSA-N
XLogP15.06
TPSA323.20 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds35
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001855.27
LogP ≤ 515.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]guanidine;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methylpyrrole-2-carboxamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyrimidin-2-ylamino)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione with MolForge

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Launch Full Analysis

Related Compounds

(2-Anilino-3-pyridinyl)-[4-[7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone
CID 127033357
4-[4-[[2-cyclohexyl-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]-N-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]nonyl]butanamide
CID 172419098
4-[4-[[2-cyclohexyl-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]-4-oxobutanamide
CID 177647135
4-[4-[[2-cyclohexyl-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]-N-[8-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]butanamide
CID 177648369
4-[4-[[2-cyclohexyl-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]butanamide
CID 177648588
4-[4-[[2-cyclohexyl-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]-N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptyl]butanamide
CID 177656508
4-[4-[[2-cyclohexyl-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]-N-[10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]decyl]butanamide
CID 177657893
4-[6-[[9-[[5-[(3S)-3-amino-3-pyridin-2-ylpiperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 176370913
4-[7-[[9-[[5-[(3R)-3-amino-3-pyridin-2-ylpiperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]heptylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 176370943
4-[6-[[9-[[5-[(3R)-3-amino-3-pyridin-2-ylpiperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 176371072
4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one
CID 59868706
4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one
CID 59868710

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]guanidine;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methylpyrrole-2-carboxamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyrimidin-2-ylamino)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]guanidine;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methylpyrrole-2-carboxamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyrimidin-2-ylamino)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione (CID 158538981) is 2-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]guanidine;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methylpyrrole-2-carboxamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyrimidin-2-ylamino)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]guanidine;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methylpyrrole-2-carboxamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyrimidin-2-ylamino)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]guanidine;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methylpyrrole-2-carboxamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyrimidin-2-ylamino)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione is COc1ccc([C@@H](CCCN=C(N)N)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.COc1ccc([C@@H](CCCNC(=O)c2cccn2C)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.COc1ccc([C@@H](CCCNc2ncccn2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.
What is the InChIKey of 2-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]guanidine;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methylpyrrole-2-carboxamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyrimidin-2-ylamino)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione?
The InChIKey is HOHDHNYXFLTVTC-OPVXRXHHSA-N. The full InChI is InChI=1S/C38H43N5O5.C36H40N6O4.C33H40N6O4/c1-26(27-11-6-5-7-12-27)41-21-23-42(24-22-41)31-14-8-13-29-35(31)38(46)43(37(29)45)30(28-17-18-33(47-3)34(25-28)48-4)15-9-19-39-36(44)32-16-10-20-40(32)2;1-25(26-10-5-4-6-11-26)40-20-22-41(23-21-40)30-13-7-12-28-33(30)35(44)42(34(28)43)29(14-8-17-37-36-38-18-9-19-39-36)27-15-16-31(45-2)32(24-27)46-3;1-22(23-9-5-4-6-10-23)37-17-19-38(20-18-37)27-12-7-11-25-30(27)32(41)39(31(25)40)26(13-8-16-36-33(34)35)24-14-15-28(42-2)29(21-24)43-3/h5-8,10-14,16-18,20,25-26,30H,9,15,19,21-24H2,1-4H3,(H,39,44);4-7,9-13,15-16,18-19,24-25,29H,8,14,17,20-23H2,1-3H3,(H,37,38,39);4-7,9-12,14-15,21-22,26H,8,13,16-20H2,1-3H3,(H4,34,35,36)/t26-,30-;25-,29-;22-,26-/m111/s1.
What are the key properties of 2-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]guanidine;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methylpyrrole-2-carboxamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyrimidin-2-ylamino)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione?
2-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]guanidine;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methylpyrrole-2-carboxamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyrimidin-2-ylamino)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 1855.27 g/mol, XLogP of 15.06, 35 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]guanidine;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methylpyrrole-2-carboxamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyrimidin-2-ylamino)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 158538981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).