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

C30H39N5O3 — CID 25128055

IUPAC2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2-methylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
SMILESCCN1CCN(c2cccc3c2CN([C@H](CCCn2ccnc2C)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIInChI=1S/C30H39N5O3/c1-5-32-16-18-34(19-17-32)27-9-6-8-24-25(27)21-35(30(24)36)26(10-7-14-33-15-13-31-22(33)2)23-11-12-28(37-3)29(20-23)38-4/h6,8-9,11-13,15,20,26H,5,7,10,14,16-19,21H2,1-4H3/t26-/m1/s1
InChIKeyCQELTOSZAODGKJ-AREMUKBSSA-N
MW517.67 g/mol
LogP4.53
Rot. Bonds10

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

2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2-methylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (PubChem CID 25128055) has the molecular formula C30H39N5O3 and a molecular weight of 517.67 g/mol. Its IUPAC name is 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2-methylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2-methylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
PubChem CID25128055
Molecular FormulaC30H39N5O3
Molecular Weight517.67 g/mol
Exact Mass517.31
IUPAC Name2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2-methylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
SMILESCCN1CCN(c2cccc3c2CN([C@H](CCCn2ccnc2C)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIInChI=1S/C30H39N5O3/c1-5-32-16-18-34(19-17-32)27-9-6-8-24-25(27)21-35(30(24)36)26(10-7-14-33-15-13-31-22(33)2)23-11-12-28(37-3)29(20-23)38-4/h6,8-9,11-13,15,20,26H,5,7,10,14,16-19,21H2,1-4H3/t26-/m1/s1
InChIKeyCQELTOSZAODGKJ-AREMUKBSSA-N
XLogP4.53
TPSA63.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.67
LogP ≤ 54.53
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-methylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The IUPAC name of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2-methylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (CID 25128055) is 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2-methylimidazol-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-methylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2-methylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one is CCN1CCN(c2cccc3c2CN([C@H](CCCn2ccnc2C)c2ccc(OC)c(OC)c2)C3=O)CC1.
What is the InChIKey of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2-methylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The InChIKey is CQELTOSZAODGKJ-AREMUKBSSA-N. The full InChI is InChI=1S/C30H39N5O3/c1-5-32-16-18-34(19-17-32)27-9-6-8-24-25(27)21-35(30(24)36)26(10-7-14-33-15-13-31-22(33)2)23-11-12-28(37-3)29(20-23)38-4/h6,8-9,11-13,15,20,26H,5,7,10,14,16-19,21H2,1-4H3/t26-/m1/s1.
What are the key properties of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2-methylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2-methylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one has a molecular weight of 517.67 g/mol, XLogP of 4.53, 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-methylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one is sourced from PubChem (CID 25128055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).