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

C29H37N5O3 — CID 25128367

IUPAC2-[(1R)-1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
SMILESCCN1CCN(c2cccc3c2CN([C@H](CCCn2ccnc2)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIInChI=1S/C29H37N5O3/c1-4-31-15-17-33(18-16-31)26-8-5-7-23-24(26)20-34(29(23)35)25(9-6-13-32-14-12-30-21-32)22-10-11-27(36-2)28(19-22)37-3/h5,7-8,10-12,14,19,21,25H,4,6,9,13,15-18,20H2,1-3H3/t25-/m1/s1
InChIKeyDSYNHIPQRLBGAH-RUZDIDTESA-N
MW503.65 g/mol
LogP4.22
Rot. Bonds10

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

2-[(1R)-1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (PubChem CID 25128367) has the molecular formula C29H37N5O3 and a molecular weight of 503.65 g/mol. Its IUPAC name is 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(1R)-1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
PubChem CID25128367
Molecular FormulaC29H37N5O3
Molecular Weight503.65 g/mol
Exact Mass503.29
IUPAC Name2-[(1R)-1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
SMILESCCN1CCN(c2cccc3c2CN([C@H](CCCn2ccnc2)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIInChI=1S/C29H37N5O3/c1-4-31-15-17-33(18-16-31)26-8-5-7-23-24(26)20-34(29(23)35)25(9-6-13-32-14-12-30-21-32)22-10-11-27(36-2)28(19-22)37-3/h5,7-8,10-12,14,19,21,25H,4,6,9,13,15-18,20H2,1-3H3/t25-/m1/s1
InChIKeyDSYNHIPQRLBGAH-RUZDIDTESA-N
XLogP4.22
TPSA63.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.65
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The IUPAC name of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (CID 25128367) is 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one is CCN1CCN(c2cccc3c2CN([C@H](CCCn2ccnc2)c2ccc(OC)c(OC)c2)C3=O)CC1.
What is the InChIKey of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The InChIKey is DSYNHIPQRLBGAH-RUZDIDTESA-N. The full InChI is InChI=1S/C29H37N5O3/c1-4-31-15-17-33(18-16-31)26-8-5-7-23-24(26)20-34(29(23)35)25(9-6-13-32-14-12-30-21-32)22-10-11-27(36-2)28(19-22)37-3/h5,7-8,10-12,14,19,21,25H,4,6,9,13,15-18,20H2,1-3H3/t25-/m1/s1.
What are the key properties of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one has a molecular weight of 503.65 g/mol, XLogP of 4.22, 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-imidazol-1-ylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one is sourced from PubChem (CID 25128367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).