2-[(1-benzylpiperidin-4-yl)-(3,4-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(3,4-dimethoxyphenyl)-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(3,4-dimethoxyphenyl)-(1-ethylpiperidin-4-yl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one

C98H130N14O11S — CID 158848610

IUPAC2-[(1-benzylpiperidin-4-yl)-(3,4-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(3,4-dimethoxyphenyl)-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(3,4-dimethoxyphenyl)-(1-ethylpiperidin-4-yl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
SMILESCCN1CCC(C(c2ccc(OC)c(OC)c2)N2Cc3c(cccc3N3CCN(CC)CC3)C2=O)CC1.CCN1CCN(c2cccc3c2CN(C(c2ccc(OC)c(OC)c2)C2CCN(Cc4ccccc4)CC2)C3=O)CC1.CCN1CCN(c2cccc3c2CN(C(c2ccc(OC)c(OC)c2)C2CCN(S(=O)(=O)c4cn(C)c(C)n4)CC2)C3=O)CC1
InChIInChI=1S/C35H44N4O3.C33H44N6O5S.C30H42N4O3/c1-4-36-19-21-38(22-20-36)31-12-8-11-29-30(31)25-39(35(29)40)34(28-13-14-32(41-2)33(23-28)42-3)27-15-17-37(18-16-27)24-26-9-6-5-7-10-26;1-6-36-16-18-37(19-17-36)28-9-7-8-26-27(28)21-39(33(26)40)32(25-10-11-29(43-4)30(20-25)44-5)24-12-14-38(15-13-24)45(41,42)31-22-35(3)23(2)34-31;1-5-31-14-12-22(13-15-31)29(23-10-11-27(36-3)28(20-23)37-4)34-21-25-24(30(34)35)8-7-9-26(25)33-18-16-32(6-2)17-19-33/h5-14,23,27,34H,4,15-22,24-25H2,1-3H3;7-11,20,22,24,32H,6,12-19,21H2,1-5H3;7-11,20,22,29H,5-6,12-19,21H2,1-4H3
InChIKeyIZDRAUMRXDIZCR-UHFFFAOYSA-N
MW1712.27 g/mol
LogP13.42
Rot. Bonds26

About 2-[(1-benzylpiperidin-4-yl)-(3,4-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(3,4-dimethoxyphenyl)-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(3,4-dimethoxyphenyl)-(1-ethylpiperidin-4-yl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one

2-[(1-benzylpiperidin-4-yl)-(3,4-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(3,4-dimethoxyphenyl)-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(3,4-dimethoxyphenyl)-(1-ethylpiperidin-4-yl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (PubChem CID 158848610) has the molecular formula C98H130N14O11S and a molecular weight of 1712.27 g/mol. Its IUPAC name is 2-[(1-benzylpiperidin-4-yl)-(3,4-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(3,4-dimethoxyphenyl)-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(3,4-dimethoxyphenyl)-(1-ethylpiperidin-4-yl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(1-benzylpiperidin-4-yl)-(3,4-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(3,4-dimethoxyphenyl)-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(3,4-dimethoxyphenyl)-(1-ethylpiperidin-4-yl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
PubChem CID158848610
Molecular FormulaC98H130N14O11S
Molecular Weight1712.27 g/mol
Exact Mass1710.98
IUPAC Name2-[(1-benzylpiperidin-4-yl)-(3,4-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(3,4-dimethoxyphenyl)-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(3,4-dimethoxyphenyl)-(1-ethylpiperidin-4-yl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
SMILESCCN1CCC(C(c2ccc(OC)c(OC)c2)N2Cc3c(cccc3N3CCN(CC)CC3)C2=O)CC1.CCN1CCN(c2cccc3c2CN(C(c2ccc(OC)c(OC)c2)C2CCN(Cc4ccccc4)CC2)C3=O)CC1.CCN1CCN(c2cccc3c2CN(C(c2ccc(OC)c(OC)c2)C2CCN(S(=O)(=O)c4cn(C)c(C)n4)CC2)C3=O)CC1
InChIInChI=1S/C35H44N4O3.C33H44N6O5S.C30H42N4O3/c1-4-36-19-21-38(22-20-36)31-12-8-11-29-30(31)25-39(35(29)40)34(28-13-14-32(41-2)33(23-28)42-3)27-15-17-37(18-16-27)24-26-9-6-5-7-10-26;1-6-36-16-18-37(19-17-36)28-9-7-8-26-27(28)21-39(33(26)40)32(25-10-11-29(43-4)30(20-25)44-5)24-12-14-38(15-13-24)45(41,42)31-22-35(3)23(2)34-31;1-5-31-14-12-22(13-15-31)29(23-10-11-27(36-3)28(20-23)37-4)34-21-25-24(30(34)35)8-7-9-26(25)33-18-16-32(6-2)17-19-33/h5-14,23,27,34H,4,15-22,24-25H2,1-3H3;7-11,20,22,24,32H,6,12-19,21H2,1-5H3;7-11,20,22,29H,5-6,12-19,21H2,1-4H3
InChIKeyIZDRAUMRXDIZCR-UHFFFAOYSA-N
XLogP13.42
TPSA197.43 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds26
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001712.27
LogP ≤ 513.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Analyze 2-[(1-benzylpiperidin-4-yl)-(3,4-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(3,4-dimethoxyphenyl)-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(3,4-dimethoxyphenyl)-(1-ethylpiperidin-4-yl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one with MolForge

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Related Compounds

N-((R)-4-(3,4-dimethoxyphenyl)-4-(1,3-dioxo-4-(4-((R)-1-phenylethyl)piperazin-1-yl)isoindolin-2-yl)butyl)-1,2-dimethyl-1H-imidazole-4-sulfonamide
CID 44597068
(R)-N-(4-(3,4-dimethoxyphenyl)-4-(4-(4-ethylpiperazin-1-yl)-1,3-dioxoisoindolin-2-yl)butyl)-1,2-dimethyl-1H-imidazole-4-sulfonamide
CID 44597069
(R)-N-(4-(3,4-dimethoxyphenyl)-4-(4-(4-ethylpiperazin-1-yl)-1-oxoisoindolin-2-yl)butyl)-1H-imidazole-4-sulfonamide
CID 45487731
1H-Imidazole-4-sulfonamide, N-((4R)-4-(3,4-dimethoxyphenyl)-4-(4-(4-ethyl-1-piperazinyl)-1,3-dihydro-1-oxo-2H-isoindol-2-yl)butyl)-1,2-dimethyl-
CID 25126425
N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methylimidazole-4-sulfonamide
CID 23627952
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-N,1,2-trimethylimidazole-4-sulfonamide
CID 25123421
2-[(3,4-dimethoxyphenyl)-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
CID 25123753
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-2,3-dimethylimidazole-4-sulfonamide
CID 25124079
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-1-methylimidazole-4-sulfonamide
CID 25124399
N-[(3R)-3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]propyl]-1,2-dimethylimidazole-4-sulfonamide
CID 58295879
N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1,2-dimethylimidazole-4-sulfonamide
CID 58295904
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2,3-dimethylimidazole-4-sulfonamide
CID 58296039

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpiperidin-4-yl)-(3,4-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(3,4-dimethoxyphenyl)-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(3,4-dimethoxyphenyl)-(1-ethylpiperidin-4-yl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The IUPAC name of 2-[(1-benzylpiperidin-4-yl)-(3,4-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(3,4-dimethoxyphenyl)-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(3,4-dimethoxyphenyl)-(1-ethylpiperidin-4-yl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (CID 158848610) is 2-[(1-benzylpiperidin-4-yl)-(3,4-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(3,4-dimethoxyphenyl)-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(3,4-dimethoxyphenyl)-(1-ethylpiperidin-4-yl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[(1-benzylpiperidin-4-yl)-(3,4-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(3,4-dimethoxyphenyl)-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(3,4-dimethoxyphenyl)-(1-ethylpiperidin-4-yl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-[(1-benzylpiperidin-4-yl)-(3,4-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(3,4-dimethoxyphenyl)-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(3,4-dimethoxyphenyl)-(1-ethylpiperidin-4-yl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one is CCN1CCC(C(c2ccc(OC)c(OC)c2)N2Cc3c(cccc3N3CCN(CC)CC3)C2=O)CC1.CCN1CCN(c2cccc3c2CN(C(c2ccc(OC)c(OC)c2)C2CCN(Cc4ccccc4)CC2)C3=O)CC1.CCN1CCN(c2cccc3c2CN(C(c2ccc(OC)c(OC)c2)C2CCN(S(=O)(=O)c4cn(C)c(C)n4)CC2)C3=O)CC1.
What is the InChIKey of 2-[(1-benzylpiperidin-4-yl)-(3,4-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(3,4-dimethoxyphenyl)-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(3,4-dimethoxyphenyl)-(1-ethylpiperidin-4-yl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The InChIKey is IZDRAUMRXDIZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N4O3.C33H44N6O5S.C30H42N4O3/c1-4-36-19-21-38(22-20-36)31-12-8-11-29-30(31)25-39(35(29)40)34(28-13-14-32(41-2)33(23-28)42-3)27-15-17-37(18-16-27)24-26-9-6-5-7-10-26;1-6-36-16-18-37(19-17-36)28-9-7-8-26-27(28)21-39(33(26)40)32(25-10-11-29(43-4)30(20-25)44-5)24-12-14-38(15-13-24)45(41,42)31-22-35(3)23(2)34-31;1-5-31-14-12-22(13-15-31)29(23-10-11-27(36-3)28(20-23)37-4)34-21-25-24(30(34)35)8-7-9-26(25)33-18-16-32(6-2)17-19-33/h5-14,23,27,34H,4,15-22,24-25H2,1-3H3;7-11,20,22,24,32H,6,12-19,21H2,1-5H3;7-11,20,22,29H,5-6,12-19,21H2,1-4H3.
What are the key properties of 2-[(1-benzylpiperidin-4-yl)-(3,4-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(3,4-dimethoxyphenyl)-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(3,4-dimethoxyphenyl)-(1-ethylpiperidin-4-yl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
2-[(1-benzylpiperidin-4-yl)-(3,4-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(3,4-dimethoxyphenyl)-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(3,4-dimethoxyphenyl)-(1-ethylpiperidin-4-yl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one has a molecular weight of 1712.27 g/mol, XLogP of 13.42, 26 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylpiperidin-4-yl)-(3,4-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(3,4-dimethoxyphenyl)-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(3,4-dimethoxyphenyl)-(1-ethylpiperidin-4-yl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one is sourced from PubChem (CID 158848610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).