2-[[3-(benzylamino)phenyl]-(3,4-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-ethylpyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methoxypyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one

C99H122N16O10 — CID 158809713

IUPAC2-[[3-(benzylamino)phenyl]-(3,4-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-ethylpyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methoxypyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
SMILESCCN1CCN(c2cccc3c2CN(C(c2cccc(NCc4ccccc4)c2)c2ccc(OC)c(OC)c2)C3=O)CC1.CCN1CCN(c2cccc3c2CN([C@H](CCCNc2nccc(OC)n2)c2ccc(OC)c(OC)c2)C3=O)CC1.CCc1ccnc(NCCC[C@H](c2ccc(OC)c(OC)c2)N2Cc3c(cccc3N3CCN(CC)CC3)C2=O)n1
InChIInChI=1S/C36H40N4O3.C32H42N6O3.C31H40N6O4/c1-4-38-18-20-39(21-19-38)32-15-9-14-30-31(32)25-40(36(30)41)35(28-16-17-33(42-2)34(23-28)43-3)27-12-8-13-29(22-27)37-24-26-10-6-5-7-11-26;1-5-24-14-16-34-32(35-24)33-15-8-11-27(23-12-13-29(40-3)30(21-23)41-4)38-22-26-25(31(38)39)9-7-10-28(26)37-19-17-36(6-2)18-20-37;1-5-35-16-18-36(19-17-35)26-9-6-8-23-24(26)21-37(30(23)38)25(22-11-12-27(39-2)28(20-22)40-3)10-7-14-32-31-33-15-13-29(34-31)41-4/h5-17,22-23,35,37H,4,18-21,24-25H2,1-3H3;7,9-10,12-14,16,21,27H,5-6,8,11,15,17-20,22H2,1-4H3,(H,33,34,35);6,8-9,11-13,15,20,25H,5,7,10,14,16-19,21H2,1-4H3,(H,32,33,34)/t;27-;25-/m.11/s1
InChIKeyIUNFWXUIDZLFTF-USGDTFLFSA-N
MW1696.17 g/mol
LogP15.22
Rot. Bonds34

About 2-[[3-(benzylamino)phenyl]-(3,4-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-ethylpyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methoxypyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one

2-[[3-(benzylamino)phenyl]-(3,4-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-ethylpyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methoxypyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (PubChem CID 158809713) has the molecular formula C99H122N16O10 and a molecular weight of 1696.17 g/mol. Its IUPAC name is 2-[[3-(benzylamino)phenyl]-(3,4-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-ethylpyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methoxypyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[[3-(benzylamino)phenyl]-(3,4-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-ethylpyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methoxypyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
PubChem CID158809713
Molecular FormulaC99H122N16O10
Molecular Weight1696.17 g/mol
Exact Mass1694.95
IUPAC Name2-[[3-(benzylamino)phenyl]-(3,4-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-ethylpyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methoxypyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
SMILESCCN1CCN(c2cccc3c2CN(C(c2cccc(NCc4ccccc4)c2)c2ccc(OC)c(OC)c2)C3=O)CC1.CCN1CCN(c2cccc3c2CN([C@H](CCCNc2nccc(OC)n2)c2ccc(OC)c(OC)c2)C3=O)CC1.CCc1ccnc(NCCC[C@H](c2ccc(OC)c(OC)c2)N2Cc3c(cccc3N3CCN(CC)CC3)C2=O)n1
InChIInChI=1S/C36H40N4O3.C32H42N6O3.C31H40N6O4/c1-4-38-18-20-39(21-19-38)32-15-9-14-30-31(32)25-40(36(30)41)35(28-16-17-33(42-2)34(23-28)43-3)27-12-8-13-29(22-27)37-24-26-10-6-5-7-11-26;1-5-24-14-16-34-32(35-24)33-15-8-11-27(23-12-13-29(40-3)30(21-23)41-4)38-22-26-25(31(38)39)9-7-10-28(26)37-19-17-36(6-2)18-20-37;1-5-35-16-18-36(19-17-35)26-9-6-8-23-24(26)21-37(30(23)38)25(22-11-12-27(39-2)28(20-22)40-3)10-7-14-32-31-33-15-13-29(34-31)41-4/h5-17,22-23,35,37H,4,18-21,24-25H2,1-3H3;7,9-10,12-14,16,21,27H,5-6,8,11,15,17-20,22H2,1-4H3,(H,33,34,35);6,8-9,11-13,15,20,25H,5,7,10,14,16-19,21H2,1-4H3,(H,32,33,34)/t;27-;25-/m.11/s1
InChIKeyIUNFWXUIDZLFTF-USGDTFLFSA-N
XLogP15.22
TPSA232.63 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds34
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001696.17
LogP ≤ 515.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 2-[[3-(benzylamino)phenyl]-(3,4-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-ethylpyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methoxypyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one with MolForge

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Related Compounds

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-[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]-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
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 164625717
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-4-methyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzamide
CID 164625981
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzamide
CID 164616214
N-[3-[[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]methyl]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide
CID 172438976

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(benzylamino)phenyl]-(3,4-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-ethylpyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methoxypyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The IUPAC name of 2-[[3-(benzylamino)phenyl]-(3,4-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-ethylpyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methoxypyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (CID 158809713) is 2-[[3-(benzylamino)phenyl]-(3,4-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-ethylpyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methoxypyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[[3-(benzylamino)phenyl]-(3,4-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-ethylpyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methoxypyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-[[3-(benzylamino)phenyl]-(3,4-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-ethylpyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methoxypyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one is CCN1CCN(c2cccc3c2CN(C(c2cccc(NCc4ccccc4)c2)c2ccc(OC)c(OC)c2)C3=O)CC1.CCN1CCN(c2cccc3c2CN([C@H](CCCNc2nccc(OC)n2)c2ccc(OC)c(OC)c2)C3=O)CC1.CCc1ccnc(NCCC[C@H](c2ccc(OC)c(OC)c2)N2Cc3c(cccc3N3CCN(CC)CC3)C2=O)n1.
What is the InChIKey of 2-[[3-(benzylamino)phenyl]-(3,4-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-ethylpyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methoxypyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The InChIKey is IUNFWXUIDZLFTF-USGDTFLFSA-N. The full InChI is InChI=1S/C36H40N4O3.C32H42N6O3.C31H40N6O4/c1-4-38-18-20-39(21-19-38)32-15-9-14-30-31(32)25-40(36(30)41)35(28-16-17-33(42-2)34(23-28)43-3)27-12-8-13-29(22-27)37-24-26-10-6-5-7-11-26;1-5-24-14-16-34-32(35-24)33-15-8-11-27(23-12-13-29(40-3)30(21-23)41-4)38-22-26-25(31(38)39)9-7-10-28(26)37-19-17-36(6-2)18-20-37;1-5-35-16-18-36(19-17-35)26-9-6-8-23-24(26)21-37(30(23)38)25(22-11-12-27(39-2)28(20-22)40-3)10-7-14-32-31-33-15-13-29(34-31)41-4/h5-17,22-23,35,37H,4,18-21,24-25H2,1-3H3;7,9-10,12-14,16,21,27H,5-6,8,11,15,17-20,22H2,1-4H3,(H,33,34,35);6,8-9,11-13,15,20,25H,5,7,10,14,16-19,21H2,1-4H3,(H,32,33,34)/t;27-;25-/m.11/s1.
What are the key properties of 2-[[3-(benzylamino)phenyl]-(3,4-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-ethylpyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methoxypyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
2-[[3-(benzylamino)phenyl]-(3,4-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-ethylpyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methoxypyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one has a molecular weight of 1696.17 g/mol, XLogP of 15.22, 34 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(benzylamino)phenyl]-(3,4-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-ethylpyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methoxypyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one is sourced from PubChem (CID 158809713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).