2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2,4-dimethylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one

C31H41N5O3 — CID 25127723

IUPAC2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2,4-dimethylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
SMILESCCN1CCN(c2cccc3c2CN([C@H](CCCn2cc(C)nc2C)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIInChI=1S/C31H41N5O3/c1-6-33-15-17-34(18-16-33)28-10-7-9-25-26(28)21-36(31(25)37)27(11-8-14-35-20-22(2)32-23(35)3)24-12-13-29(38-4)30(19-24)39-5/h7,9-10,12-13,19-20,27H,6,8,11,14-18,21H2,1-5H3/t27-/m1/s1
InChIKeyAPLPUFGEIJOICO-HHHXNRCGSA-N
MW531.70 g/mol
LogP4.84
Rot. Bonds10

About 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2,4-dimethylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one

2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2,4-dimethylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (PubChem CID 25127723) has the molecular formula C31H41N5O3 and a molecular weight of 531.70 g/mol. Its IUPAC name is 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2,4-dimethylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2,4-dimethylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
PubChem CID25127723
Molecular FormulaC31H41N5O3
Molecular Weight531.70 g/mol
Exact Mass531.32
IUPAC Name2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2,4-dimethylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
SMILESCCN1CCN(c2cccc3c2CN([C@H](CCCn2cc(C)nc2C)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIInChI=1S/C31H41N5O3/c1-6-33-15-17-34(18-16-33)28-10-7-9-25-26(28)21-36(31(25)37)27(11-8-14-35-20-22(2)32-23(35)3)24-12-13-29(38-4)30(19-24)39-5/h7,9-10,12-13,19-20,27H,6,8,11,14-18,21H2,1-5H3/t27-/m1/s1
InChIKeyAPLPUFGEIJOICO-HHHXNRCGSA-N
XLogP4.84
TPSA63.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.70
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2,4-dimethylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The IUPAC name of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2,4-dimethylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (CID 25127723) is 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2,4-dimethylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2,4-dimethylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2,4-dimethylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one is CCN1CCN(c2cccc3c2CN([C@H](CCCn2cc(C)nc2C)c2ccc(OC)c(OC)c2)C3=O)CC1.
What is the InChIKey of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2,4-dimethylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The InChIKey is APLPUFGEIJOICO-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H41N5O3/c1-6-33-15-17-34(18-16-33)28-10-7-9-25-26(28)21-36(31(25)37)27(11-8-14-35-20-22(2)32-23(35)3)24-12-13-29(38-4)30(19-24)39-5/h7,9-10,12-13,19-20,27H,6,8,11,14-18,21H2,1-5H3/t27-/m1/s1.
What are the key properties of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2,4-dimethylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2,4-dimethylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one has a molecular weight of 531.70 g/mol, XLogP of 4.84, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2,4-dimethylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one is sourced from PubChem (CID 25127723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).