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

C29H37N5O3 — CID 58497152

IUPAC2-[(1R)-1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-[4-(methylamino)piperidin-1-yl]-3H-isoindol-1-one
SMILESCNC1CCN(c2cccc3c2CN([C@H](CCCn2ccnc2)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIInChI=1S/C29H37N5O3/c1-30-22-11-15-33(16-12-22)26-7-4-6-23-24(26)19-34(29(23)35)25(8-5-14-32-17-13-31-20-32)21-9-10-27(36-2)28(18-21)37-3/h4,6-7,9-10,13,17-18,20,22,25,30H,5,8,11-12,14-16,19H2,1-3H3/t25-/m1/s1
InChIKeyYKZUUGTWGGSEJU-RUZDIDTESA-N
MW503.65 g/mol
LogP4.27
Rot. Bonds10

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

2-[(1R)-1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-[4-(methylamino)piperidin-1-yl]-3H-isoindol-1-one (PubChem CID 58497152) 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-(methylamino)piperidin-1-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(1R)-1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-[4-(methylamino)piperidin-1-yl]-3H-isoindol-1-one
PubChem CID58497152
Molecular FormulaC29H37N5O3
Molecular Weight503.65 g/mol
Exact Mass503.29
IUPAC Name2-[(1R)-1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-[4-(methylamino)piperidin-1-yl]-3H-isoindol-1-one
SMILESCNC1CCN(c2cccc3c2CN([C@H](CCCn2ccnc2)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIInChI=1S/C29H37N5O3/c1-30-22-11-15-33(16-12-22)26-7-4-6-23-24(26)19-34(29(23)35)25(8-5-14-32-17-13-31-20-32)21-9-10-27(36-2)28(18-21)37-3/h4,6-7,9-10,13,17-18,20,22,25,30H,5,8,11-12,14-16,19H2,1-3H3/t25-/m1/s1
InChIKeyYKZUUGTWGGSEJU-RUZDIDTESA-N
XLogP4.27
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.65
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-[4-(methylamino)piperidin-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-(methylamino)piperidin-1-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-[4-(methylamino)piperidin-1-yl]-3H-isoindol-1-one (CID 58497152) is 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-[4-(methylamino)piperidin-1-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-[4-(methylamino)piperidin-1-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-[4-(methylamino)piperidin-1-yl]-3H-isoindol-1-one is CNC1CCN(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-(methylamino)piperidin-1-yl]-3H-isoindol-1-one?
The InChIKey is YKZUUGTWGGSEJU-RUZDIDTESA-N. The full InChI is InChI=1S/C29H37N5O3/c1-30-22-11-15-33(16-12-22)26-7-4-6-23-24(26)19-34(29(23)35)25(8-5-14-32-17-13-31-20-32)21-9-10-27(36-2)28(18-21)37-3/h4,6-7,9-10,13,17-18,20,22,25,30H,5,8,11-12,14-16,19H2,1-3H3/t25-/m1/s1.
What are the key properties of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-[4-(methylamino)piperidin-1-yl]-3H-isoindol-1-one?
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-[4-(methylamino)piperidin-1-yl]-3H-isoindol-1-one has a molecular weight of 503.65 g/mol, XLogP of 4.27, 10 rotatable bonds, 1 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-(methylamino)piperidin-1-yl]-3H-isoindol-1-one is sourced from PubChem (CID 58497152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).