4-(4-acetylpiperazin-1-yl)-N-[5-(2,6-dichloro-3,5-dimethoxyphenyl)-3H-isoindol-1-yl]benzamide;N-[5-(2,6-dichloro-3,5-dimethoxyphenyl)-3H-isoindol-1-yl]-4-[4-(dimethylamino)piperidin-1-yl]benzamide;N-[5-(2,6-difluoro-3,5-dimethoxyphenyl)-3H-isoindol-1-yl]-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide;N-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide

C121H127Cl4F4N17O14 — CID 158119650

IUPAC4-(4-acetylpiperazin-1-yl)-N-[5-(2,6-dichloro-3,5-dimethoxyphenyl)-3H-isoindol-1-yl]benzamide;N-[5-(2,6-dichloro-3,5-dimethoxyphenyl)-3H-isoindol-1-yl]-4-[4-(dimethylamino)piperidin-1-yl]benzamide;N-[5-(2,6-difluoro-3,5-dimethoxyphenyl)-3H-isoindol-1-yl]-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide;N-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide
SMILESCOc1cc(OC)c(Cl)c(-c2ccc3c(c2)CN=C3NC(=O)c2ccc(N3CCC(N(C)C)CC3)cc2)c1Cl.COc1cc(OC)c(Cl)c(-c2ccc3c(c2)CN=C3NC(=O)c2ccc(N3CCN(C(C)=O)CC3)cc2)c1Cl.COc1cc(OC)c(F)c(-c2ccc3c(NC(=O)c4ccc(N5C[C@@H](C)N[C@@H](C)C5)cc4)nn(C4CCCCO4)c3c2)c1F.COc1cc(OC)c(F)c(-c2ccc3c(c2)CN=C3NC(=O)c2ccc(N3C[C@@H](C)N[C@@H](C)C3)cc2)c1F
InChIInChI=1S/C33H37F2N5O4.C30H32Cl2N4O3.C29H28Cl2N4O4.C29H30F2N4O3/c1-19-17-39(18-20(2)36-19)23-11-8-21(9-12-23)33(41)37-32-24-13-10-22(15-25(24)40(38-32)28-7-5-6-14-44-28)29-30(34)26(42-3)16-27(43-4)31(29)35;1-35(2)21-11-13-36(14-12-21)22-8-5-18(6-9-22)30(37)34-29-23-10-7-19(15-20(23)17-33-29)26-27(31)24(38-3)16-25(39-4)28(26)32;1-17(36)34-10-12-35(13-11-34)21-7-4-18(5-8-21)29(37)33-28-22-9-6-19(14-20(22)16-32-28)25-26(30)23(38-2)15-24(39-3)27(25)31;1-16-14-35(15-17(2)33-16)21-8-5-18(6-9-21)29(36)34-28-22-10-7-19(11-20(22)13-32-28)25-26(30)23(37-3)12-24(38-4)27(25)31/h8-13,15-16,19-20,28,36H,5-7,14,17-18H2,1-4H3,(H,37,38,41);5-10,15-16,21H,11-14,17H2,1-4H3,(H,33,34,37);4-9,14-15H,10-13,16H2,1-3H3,(H,32,33,37);5-12,16-17,33H,13-15H2,1-4H3,(H,32,34,36)/t19-,20+,28?;;;16-,17+
InChIKeyFRLHEWMJZXFIRV-HKFYADHNSA-N
MW2261.26 g/mol
LogP21.60
Rot. Bonds23

About 4-(4-acetylpiperazin-1-yl)-N-[5-(2,6-dichloro-3,5-dimethoxyphenyl)-3H-isoindol-1-yl]benzamide;N-[5-(2,6-dichloro-3,5-dimethoxyphenyl)-3H-isoindol-1-yl]-4-[4-(dimethylamino)piperidin-1-yl]benzamide;N-[5-(2,6-difluoro-3,5-dimethoxyphenyl)-3H-isoindol-1-yl]-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide;N-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide

4-(4-acetylpiperazin-1-yl)-N-[5-(2,6-dichloro-3,5-dimethoxyphenyl)-3H-isoindol-1-yl]benzamide;N-[5-(2,6-dichloro-3,5-dimethoxyphenyl)-3H-isoindol-1-yl]-4-[4-(dimethylamino)piperidin-1-yl]benzamide;N-[5-(2,6-difluoro-3,5-dimethoxyphenyl)-3H-isoindol-1-yl]-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide;N-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide (PubChem CID 158119650) has the molecular formula C121H127Cl4F4N17O14 and a molecular weight of 2261.26 g/mol. Its IUPAC name is 4-(4-acetylpiperazin-1-yl)-N-[5-(2,6-dichloro-3,5-dimethoxyphenyl)-3H-isoindol-1-yl]benzamide;N-[5-(2,6-dichloro-3,5-dimethoxyphenyl)-3H-isoindol-1-yl]-4-[4-(dimethylamino)piperidin-1-yl]benzamide;N-[5-(2,6-difluoro-3,5-dimethoxyphenyl)-3H-isoindol-1-yl]-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide;N-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide.

Molecular Properties

Compound Name4-(4-acetylpiperazin-1-yl)-N-[5-(2,6-dichloro-3,5-dimethoxyphenyl)-3H-isoindol-1-yl]benzamide;N-[5-(2,6-dichloro-3,5-dimethoxyphenyl)-3H-isoindol-1-yl]-4-[4-(dimethylamino)piperidin-1-yl]benzamide;N-[5-(2,6-difluoro-3,5-dimethoxyphenyl)-3H-isoindol-1-yl]-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide;N-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide
PubChem CID158119650
Molecular FormulaC121H127Cl4F4N17O14
Molecular Weight2261.26 g/mol
Exact Mass2257.84
IUPAC Name4-(4-acetylpiperazin-1-yl)-N-[5-(2,6-dichloro-3,5-dimethoxyphenyl)-3H-isoindol-1-yl]benzamide;N-[5-(2,6-dichloro-3,5-dimethoxyphenyl)-3H-isoindol-1-yl]-4-[4-(dimethylamino)piperidin-1-yl]benzamide;N-[5-(2,6-difluoro-3,5-dimethoxyphenyl)-3H-isoindol-1-yl]-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide;N-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide
SMILESCOc1cc(OC)c(Cl)c(-c2ccc3c(c2)CN=C3NC(=O)c2ccc(N3CCC(N(C)C)CC3)cc2)c1Cl.COc1cc(OC)c(Cl)c(-c2ccc3c(c2)CN=C3NC(=O)c2ccc(N3CCN(C(C)=O)CC3)cc2)c1Cl.COc1cc(OC)c(F)c(-c2ccc3c(NC(=O)c4ccc(N5C[C@@H](C)N[C@@H](C)C5)cc4)nn(C4CCCCO4)c3c2)c1F.COc1cc(OC)c(F)c(-c2ccc3c(c2)CN=C3NC(=O)c2ccc(N3C[C@@H](C)N[C@@H](C)C3)cc2)c1F
InChIInChI=1S/C33H37F2N5O4.C30H32Cl2N4O3.C29H28Cl2N4O4.C29H30F2N4O3/c1-19-17-39(18-20(2)36-19)23-11-8-21(9-12-23)33(41)37-32-24-13-10-22(15-25(24)40(38-32)28-7-5-6-14-44-28)29-30(34)26(42-3)16-27(43-4)31(29)35;1-35(2)21-11-13-36(14-12-21)22-8-5-18(6-9-22)30(37)34-29-23-10-7-19(15-20(23)17-33-29)26-27(31)24(38-3)16-25(39-4)28(26)32;1-17(36)34-10-12-35(13-11-34)21-7-4-18(5-8-21)29(37)33-28-22-9-6-19(14-20(22)16-32-28)25-26(30)23(38-2)15-24(39-3)27(25)31;1-16-14-35(15-17(2)33-16)21-8-5-18(6-9-21)29(36)34-28-22-10-7-19(11-20(22)13-32-28)25-26(30)23(37-3)12-24(38-4)27(25)31/h8-13,15-16,19-20,28,36H,5-7,14,17-18H2,1-4H3,(H,37,38,41);5-10,15-16,21H,11-14,17H2,1-4H3,(H,33,34,37);4-9,14-15H,10-13,16H2,1-3H3,(H,32,33,37);5-12,16-17,33H,13-15H2,1-4H3,(H,32,34,36)/t19-,20+,28?;;;16-,17+
InChIKeyFRLHEWMJZXFIRV-HKFYADHNSA-N
XLogP21.60
TPSA314.94 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds23
Heavy Atoms160
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002261.26
LogP ≤ 521.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Analyze 4-(4-acetylpiperazin-1-yl)-N-[5-(2,6-dichloro-3,5-dimethoxyphenyl)-3H-isoindol-1-yl]benzamide;N-[5-(2,6-dichloro-3,5-dimethoxyphenyl)-3H-isoindol-1-yl]-4-[4-(dimethylamino)piperidin-1-yl]benzamide;N-[5-(2,6-difluoro-3,5-dimethoxyphenyl)-3H-isoindol-1-yl]-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide;N-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide with MolForge

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Related Compounds

N-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1H-indazol-3-yl]-4-(3-methylpiperazin-1-yl)benzamide
CID 153406241
N-[2-(2,6-dichloro-3,5-dimethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 152979565
N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-indazol-3-yl]-5-(3,5-dimethylpiperazin-1-yl)pyridine-2-carboxamide
CID 145019752
N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-piperazin-1-ylbenzamide
CID 129308354
6-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-3-carboxamide
CID 145192711
N-[6-(2-fluoro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 154827116
N-[2-(2,6-dichloro-3,5-dimethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-4-(3,3-dimethylpiperazin-1-yl)-3-fluorobenzamide
CID 153208781
N-[6-(2-chloro-3,5-dimethoxy-6-methylphenyl)-1H-indazol-3-yl]-3-(4-methylpiperazin-1-yl)benzamide
CID 166774557
6-(2,6-dichloro-3,5-dimethoxyphenyl)-3-[1-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]ethyl]-2H-indazole
CID 141465396
2-[2-amino-4-(2,6-difluoro-3,5-dimethoxyphenyl)phenyl]-N-[4-(3,5-dimethylpiperazin-1-yl)phenyl]-2-iminoacetamide
CID 145192757
4-[(E)-2-[3-(4-fluorophenyl)-1-(oxan-2-yl)indazol-5-yl]ethenyl]benzoic acid
CID 22480234
4-(1-acetylpyrrolidin-3-yl)oxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-fluorobenzamide
CID 58866718

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylpiperazin-1-yl)-N-[5-(2,6-dichloro-3,5-dimethoxyphenyl)-3H-isoindol-1-yl]benzamide;N-[5-(2,6-dichloro-3,5-dimethoxyphenyl)-3H-isoindol-1-yl]-4-[4-(dimethylamino)piperidin-1-yl]benzamide;N-[5-(2,6-difluoro-3,5-dimethoxyphenyl)-3H-isoindol-1-yl]-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide;N-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide?
The IUPAC name of 4-(4-acetylpiperazin-1-yl)-N-[5-(2,6-dichloro-3,5-dimethoxyphenyl)-3H-isoindol-1-yl]benzamide;N-[5-(2,6-dichloro-3,5-dimethoxyphenyl)-3H-isoindol-1-yl]-4-[4-(dimethylamino)piperidin-1-yl]benzamide;N-[5-(2,6-difluoro-3,5-dimethoxyphenyl)-3H-isoindol-1-yl]-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide;N-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide (CID 158119650) is 4-(4-acetylpiperazin-1-yl)-N-[5-(2,6-dichloro-3,5-dimethoxyphenyl)-3H-isoindol-1-yl]benzamide;N-[5-(2,6-dichloro-3,5-dimethoxyphenyl)-3H-isoindol-1-yl]-4-[4-(dimethylamino)piperidin-1-yl]benzamide;N-[5-(2,6-difluoro-3,5-dimethoxyphenyl)-3H-isoindol-1-yl]-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide;N-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide.
What is the SMILES notation for 4-(4-acetylpiperazin-1-yl)-N-[5-(2,6-dichloro-3,5-dimethoxyphenyl)-3H-isoindol-1-yl]benzamide;N-[5-(2,6-dichloro-3,5-dimethoxyphenyl)-3H-isoindol-1-yl]-4-[4-(dimethylamino)piperidin-1-yl]benzamide;N-[5-(2,6-difluoro-3,5-dimethoxyphenyl)-3H-isoindol-1-yl]-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide;N-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide?
The canonical SMILES for 4-(4-acetylpiperazin-1-yl)-N-[5-(2,6-dichloro-3,5-dimethoxyphenyl)-3H-isoindol-1-yl]benzamide;N-[5-(2,6-dichloro-3,5-dimethoxyphenyl)-3H-isoindol-1-yl]-4-[4-(dimethylamino)piperidin-1-yl]benzamide;N-[5-(2,6-difluoro-3,5-dimethoxyphenyl)-3H-isoindol-1-yl]-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide;N-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide is COc1cc(OC)c(Cl)c(-c2ccc3c(c2)CN=C3NC(=O)c2ccc(N3CCC(N(C)C)CC3)cc2)c1Cl.COc1cc(OC)c(Cl)c(-c2ccc3c(c2)CN=C3NC(=O)c2ccc(N3CCN(C(C)=O)CC3)cc2)c1Cl.COc1cc(OC)c(F)c(-c2ccc3c(NC(=O)c4ccc(N5C[C@@H](C)N[C@@H](C)C5)cc4)nn(C4CCCCO4)c3c2)c1F.COc1cc(OC)c(F)c(-c2ccc3c(c2)CN=C3NC(=O)c2ccc(N3C[C@@H](C)N[C@@H](C)C3)cc2)c1F.
What is the InChIKey of 4-(4-acetylpiperazin-1-yl)-N-[5-(2,6-dichloro-3,5-dimethoxyphenyl)-3H-isoindol-1-yl]benzamide;N-[5-(2,6-dichloro-3,5-dimethoxyphenyl)-3H-isoindol-1-yl]-4-[4-(dimethylamino)piperidin-1-yl]benzamide;N-[5-(2,6-difluoro-3,5-dimethoxyphenyl)-3H-isoindol-1-yl]-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide;N-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide?
The InChIKey is FRLHEWMJZXFIRV-HKFYADHNSA-N. The full InChI is InChI=1S/C33H37F2N5O4.C30H32Cl2N4O3.C29H28Cl2N4O4.C29H30F2N4O3/c1-19-17-39(18-20(2)36-19)23-11-8-21(9-12-23)33(41)37-32-24-13-10-22(15-25(24)40(38-32)28-7-5-6-14-44-28)29-30(34)26(42-3)16-27(43-4)31(29)35;1-35(2)21-11-13-36(14-12-21)22-8-5-18(6-9-22)30(37)34-29-23-10-7-19(15-20(23)17-33-29)26-27(31)24(38-3)16-25(39-4)28(26)32;1-17(36)34-10-12-35(13-11-34)21-7-4-18(5-8-21)29(37)33-28-22-9-6-19(14-20(22)16-32-28)25-26(30)23(38-2)15-24(39-3)27(25)31;1-16-14-35(15-17(2)33-16)21-8-5-18(6-9-21)29(36)34-28-22-10-7-19(11-20(22)13-32-28)25-26(30)23(37-3)12-24(38-4)27(25)31/h8-13,15-16,19-20,28,36H,5-7,14,17-18H2,1-4H3,(H,37,38,41);5-10,15-16,21H,11-14,17H2,1-4H3,(H,33,34,37);4-9,14-15H,10-13,16H2,1-3H3,(H,32,33,37);5-12,16-17,33H,13-15H2,1-4H3,(H,32,34,36)/t19-,20+,28?;;;16-,17+.
What are the key properties of 4-(4-acetylpiperazin-1-yl)-N-[5-(2,6-dichloro-3,5-dimethoxyphenyl)-3H-isoindol-1-yl]benzamide;N-[5-(2,6-dichloro-3,5-dimethoxyphenyl)-3H-isoindol-1-yl]-4-[4-(dimethylamino)piperidin-1-yl]benzamide;N-[5-(2,6-difluoro-3,5-dimethoxyphenyl)-3H-isoindol-1-yl]-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide;N-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide?
4-(4-acetylpiperazin-1-yl)-N-[5-(2,6-dichloro-3,5-dimethoxyphenyl)-3H-isoindol-1-yl]benzamide;N-[5-(2,6-dichloro-3,5-dimethoxyphenyl)-3H-isoindol-1-yl]-4-[4-(dimethylamino)piperidin-1-yl]benzamide;N-[5-(2,6-difluoro-3,5-dimethoxyphenyl)-3H-isoindol-1-yl]-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide;N-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide has a molecular weight of 2261.26 g/mol, XLogP of 21.60, 23 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylpiperazin-1-yl)-N-[5-(2,6-dichloro-3,5-dimethoxyphenyl)-3H-isoindol-1-yl]benzamide;N-[5-(2,6-dichloro-3,5-dimethoxyphenyl)-3H-isoindol-1-yl]-4-[4-(dimethylamino)piperidin-1-yl]benzamide;N-[5-(2,6-difluoro-3,5-dimethoxyphenyl)-3H-isoindol-1-yl]-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide;N-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide is sourced from PubChem (CID 158119650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).