4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methylpyrimidin-2-yl)amino]butyl]-3H-isoindol-1-one;4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methylpyrimidin-2-yl)amino]butyl]-3H-isoindol-1-one

C68H82N12O6 — CID 158353681

IUPAC4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methylpyrimidin-2-yl)amino]butyl]-3H-isoindol-1-one;4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methylpyrimidin-2-yl)amino]butyl]-3H-isoindol-1-one
SMILESCOc1ccc([C@@H](CCCNc2nccc(C)n2)N2Cc3c(cccc3N3CCN(C4CC4)CC3)C2=O)cc1OC.COc1ccc([C@@H](CCCNc2nccc(C)n2)N2Cc3c(cccc3N3CCN(Cc4ccccc4)CC3)C2=O)cc1OC
InChIInChI=1S/C36H42N6O3.C32H40N6O3/c1-26-16-18-38-36(39-26)37-17-8-13-31(28-14-15-33(44-2)34(23-28)45-3)42-25-30-29(35(42)43)11-7-12-32(30)41-21-19-40(20-22-41)24-27-9-5-4-6-10-27;1-22-13-15-34-32(35-22)33-14-5-8-27(23-9-12-29(40-2)30(20-23)41-3)38-21-26-25(31(38)39)6-4-7-28(26)37-18-16-36(17-19-37)24-10-11-24/h4-7,9-12,14-16,18,23,31H,8,13,17,19-22,24-25H2,1-3H3,(H,37,38,39);4,6-7,9,12-13,15,20,24,27H,5,8,10-11,14,16-19,21H2,1-3H3,(H,33,34,35)/t31-;27-/m11/s1
InChIKeyGSPVBRGCIZFSOO-WAVZUNLKSA-N
MW1163.48 g/mol
LogP10.39
Rot. Bonds23

About 4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methylpyrimidin-2-yl)amino]butyl]-3H-isoindol-1-one;4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methylpyrimidin-2-yl)amino]butyl]-3H-isoindol-1-one

4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methylpyrimidin-2-yl)amino]butyl]-3H-isoindol-1-one;4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methylpyrimidin-2-yl)amino]butyl]-3H-isoindol-1-one (PubChem CID 158353681) has the molecular formula C68H82N12O6 and a molecular weight of 1163.48 g/mol. Its IUPAC name is 4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methylpyrimidin-2-yl)amino]butyl]-3H-isoindol-1-one;4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methylpyrimidin-2-yl)amino]butyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methylpyrimidin-2-yl)amino]butyl]-3H-isoindol-1-one;4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methylpyrimidin-2-yl)amino]butyl]-3H-isoindol-1-one
PubChem CID158353681
Molecular FormulaC68H82N12O6
Molecular Weight1163.48 g/mol
Exact Mass1162.65
IUPAC Name4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methylpyrimidin-2-yl)amino]butyl]-3H-isoindol-1-one;4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methylpyrimidin-2-yl)amino]butyl]-3H-isoindol-1-one
SMILESCOc1ccc([C@@H](CCCNc2nccc(C)n2)N2Cc3c(cccc3N3CCN(C4CC4)CC3)C2=O)cc1OC.COc1ccc([C@@H](CCCNc2nccc(C)n2)N2Cc3c(cccc3N3CCN(Cc4ccccc4)CC3)C2=O)cc1OC
InChIInChI=1S/C36H42N6O3.C32H40N6O3/c1-26-16-18-38-36(39-26)37-17-8-13-31(28-14-15-33(44-2)34(23-28)45-3)42-25-30-29(35(42)43)11-7-12-32(30)41-21-19-40(20-22-41)24-27-9-5-4-6-10-27;1-22-13-15-34-32(35-22)33-14-5-8-27(23-9-12-29(40-2)30(20-23)41-3)38-21-26-25(31(38)39)6-4-7-28(26)37-18-16-36(17-19-37)24-10-11-24/h4-7,9-12,14-16,18,23,31H,8,13,17,19-22,24-25H2,1-3H3,(H,37,38,39);4,6-7,9,12-13,15,20,24,27H,5,8,10-11,14,16-19,21H2,1-3H3,(H,33,34,35)/t31-;27-/m11/s1
InChIKeyGSPVBRGCIZFSOO-WAVZUNLKSA-N
XLogP10.39
TPSA166.12 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001163.48
LogP ≤ 510.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methylpyrimidin-2-yl)amino]butyl]-3H-isoindol-1-one;4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methylpyrimidin-2-yl)amino]butyl]-3H-isoindol-1-one with MolForge

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Related Compounds

N-[2-(3,4-Dimethoxyphenyl)ethyl]-3-{3H-imidazo[4,5-B]pyridin-3-YL}-2-methylbenzamide
CID 16022371
2-[3-[4-[3-(Cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]isoindole-1,3-dione
CID 145971568
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]benzamide
CID 164610272
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide
CID 164610394
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-4-methylbenzamide
CID 164616786
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide
CID 164617333
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide
CID 164619145
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[[4-(3-hydroxyphenyl)pyrimidin-2-yl]amino]-4-methylbenzamide
CID 164619964
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzamide
CID 164621165
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-4-methyl-3-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]benzamide
CID 164624120
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-4-methylbenzamide
CID 164624462
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 164624709

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methylpyrimidin-2-yl)amino]butyl]-3H-isoindol-1-one;4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methylpyrimidin-2-yl)amino]butyl]-3H-isoindol-1-one?
The IUPAC name of 4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methylpyrimidin-2-yl)amino]butyl]-3H-isoindol-1-one;4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methylpyrimidin-2-yl)amino]butyl]-3H-isoindol-1-one (CID 158353681) is 4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methylpyrimidin-2-yl)amino]butyl]-3H-isoindol-1-one;4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methylpyrimidin-2-yl)amino]butyl]-3H-isoindol-1-one.
What is the SMILES notation for 4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methylpyrimidin-2-yl)amino]butyl]-3H-isoindol-1-one;4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methylpyrimidin-2-yl)amino]butyl]-3H-isoindol-1-one?
The canonical SMILES for 4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methylpyrimidin-2-yl)amino]butyl]-3H-isoindol-1-one;4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methylpyrimidin-2-yl)amino]butyl]-3H-isoindol-1-one is COc1ccc([C@@H](CCCNc2nccc(C)n2)N2Cc3c(cccc3N3CCN(C4CC4)CC3)C2=O)cc1OC.COc1ccc([C@@H](CCCNc2nccc(C)n2)N2Cc3c(cccc3N3CCN(Cc4ccccc4)CC3)C2=O)cc1OC.
What is the InChIKey of 4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methylpyrimidin-2-yl)amino]butyl]-3H-isoindol-1-one;4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methylpyrimidin-2-yl)amino]butyl]-3H-isoindol-1-one?
The InChIKey is GSPVBRGCIZFSOO-WAVZUNLKSA-N. The full InChI is InChI=1S/C36H42N6O3.C32H40N6O3/c1-26-16-18-38-36(39-26)37-17-8-13-31(28-14-15-33(44-2)34(23-28)45-3)42-25-30-29(35(42)43)11-7-12-32(30)41-21-19-40(20-22-41)24-27-9-5-4-6-10-27;1-22-13-15-34-32(35-22)33-14-5-8-27(23-9-12-29(40-2)30(20-23)41-3)38-21-26-25(31(38)39)6-4-7-28(26)37-18-16-36(17-19-37)24-10-11-24/h4-7,9-12,14-16,18,23,31H,8,13,17,19-22,24-25H2,1-3H3,(H,37,38,39);4,6-7,9,12-13,15,20,24,27H,5,8,10-11,14,16-19,21H2,1-3H3,(H,33,34,35)/t31-;27-/m11/s1.
What are the key properties of 4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methylpyrimidin-2-yl)amino]butyl]-3H-isoindol-1-one;4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methylpyrimidin-2-yl)amino]butyl]-3H-isoindol-1-one?
4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methylpyrimidin-2-yl)amino]butyl]-3H-isoindol-1-one;4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methylpyrimidin-2-yl)amino]butyl]-3H-isoindol-1-one has a molecular weight of 1163.48 g/mol, XLogP of 10.39, 23 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methylpyrimidin-2-yl)amino]butyl]-3H-isoindol-1-one;4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methylpyrimidin-2-yl)amino]butyl]-3H-isoindol-1-one is sourced from PubChem (CID 158353681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).