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

C93H120N18O10 — CID 160838109

IUPAC2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methoxypyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;bis(2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methylpyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one)
SMILESCCN1CCN(c2cccc3c2CN([C@H](CCCNc2nccc(C)n2)c2ccc(OC)c(OC)c2)C3=O)CC1.CCN1CCN(c2cccc3c2CN([C@H](CCCNc2nccc(C)n2)c2ccc(OC)c(OC)c2)C3=O)CC1.CCN1CCN(c2cccc3c2CN([C@H](CCCNc2nccc(OC)n2)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIInChI=1S/C31H40N6O4.2C31H40N6O3/c1-5-35-16-18-36(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;2*1-5-35-16-18-36(19-17-35)27-9-6-8-24-25(27)21-37(30(24)38)26(23-11-12-28(39-3)29(20-23)40-4)10-7-14-32-31-33-15-13-22(2)34-31/h6,8-9,11-13,15,20,25H,5,7,10,14,16-19,21H2,1-4H3,(H,32,33,34);2*6,8-9,11-13,15,20,26H,5,7,10,14,16-19,21H2,1-4H3,(H,32,33,34)/t25-;2*26-/m111/s1
InChIKeySHRBNRZZFHQGOF-IZKCOPMYSA-N
MW1650.10 g/mol
LogP13.30
Rot. Bonds34

About 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methoxypyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;bis(2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methylpyrimidin-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;bis(2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methylpyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one) (PubChem CID 160838109) has the molecular formula C93H120N18O10 and a molecular weight of 1650.10 g/mol. Its IUPAC name is 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methoxypyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;bis(2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methylpyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one).

Molecular Properties

Compound Name2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methoxypyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;bis(2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methylpyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one)
PubChem CID160838109
Molecular FormulaC93H120N18O10
Molecular Weight1650.10 g/mol
Exact Mass1648.94
IUPAC Name2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methoxypyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;bis(2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methylpyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one)
SMILESCCN1CCN(c2cccc3c2CN([C@H](CCCNc2nccc(C)n2)c2ccc(OC)c(OC)c2)C3=O)CC1.CCN1CCN(c2cccc3c2CN([C@H](CCCNc2nccc(C)n2)c2ccc(OC)c(OC)c2)C3=O)CC1.CCN1CCN(c2cccc3c2CN([C@H](CCCNc2nccc(OC)n2)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIInChI=1S/C31H40N6O4.2C31H40N6O3/c1-5-35-16-18-36(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;2*1-5-35-16-18-36(19-17-35)27-9-6-8-24-25(27)21-37(30(24)38)26(23-11-12-28(39-3)29(20-23)40-4)10-7-14-32-31-33-15-13-22(2)34-31/h6,8-9,11-13,15,20,25H,5,7,10,14,16-19,21H2,1-4H3,(H,32,33,34);2*6,8-9,11-13,15,20,26H,5,7,10,14,16-19,21H2,1-4H3,(H,32,33,34)/t25-;2*26-/m111/s1
InChIKeySHRBNRZZFHQGOF-IZKCOPMYSA-N
XLogP13.30
TPSA258.41 Ų
H-Bond Donors3
H-Bond Acceptors25
Rotatable Bonds34
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001650.10
LogP ≤ 513.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methoxypyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;bis(2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methylpyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one)?
The IUPAC name of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methoxypyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;bis(2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methylpyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one) (CID 160838109) is 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methoxypyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;bis(2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methylpyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one).
What is the SMILES notation for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methoxypyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;bis(2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methylpyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one)?
The canonical SMILES for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methoxypyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;bis(2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methylpyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one) is CCN1CCN(c2cccc3c2CN([C@H](CCCNc2nccc(C)n2)c2ccc(OC)c(OC)c2)C3=O)CC1.CCN1CCN(c2cccc3c2CN([C@H](CCCNc2nccc(C)n2)c2ccc(OC)c(OC)c2)C3=O)CC1.CCN1CCN(c2cccc3c2CN([C@H](CCCNc2nccc(OC)n2)c2ccc(OC)c(OC)c2)C3=O)CC1.
What is the InChIKey of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methoxypyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;bis(2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methylpyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one)?
The InChIKey is SHRBNRZZFHQGOF-IZKCOPMYSA-N. The full InChI is InChI=1S/C31H40N6O4.2C31H40N6O3/c1-5-35-16-18-36(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;2*1-5-35-16-18-36(19-17-35)27-9-6-8-24-25(27)21-37(30(24)38)26(23-11-12-28(39-3)29(20-23)40-4)10-7-14-32-31-33-15-13-22(2)34-31/h6,8-9,11-13,15,20,25H,5,7,10,14,16-19,21H2,1-4H3,(H,32,33,34);2*6,8-9,11-13,15,20,26H,5,7,10,14,16-19,21H2,1-4H3,(H,32,33,34)/t25-;2*26-/m111/s1.
What are the key properties of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methoxypyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;bis(2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methylpyrimidin-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;bis(2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methylpyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one) has a molecular weight of 1650.10 g/mol, XLogP of 13.30, 34 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methoxypyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;bis(2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methylpyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one) is sourced from PubChem (CID 160838109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).