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

C27H33N5O3 — CID 74389362

IUPAC2-[1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-piperazin-1-yl-3H-isoindol-1-one
SMILESCOc1ccc(C(CCCn2ccnc2)N2Cc3c(cccc3N3CCNCC3)C2=O)cc1OC
InChIInChI=1S/C27H33N5O3/c1-34-25-9-8-20(17-26(25)35-2)23(7-4-13-30-14-10-29-19-30)32-18-22-21(27(32)33)5-3-6-24(22)31-15-11-28-12-16-31/h3,5-6,8-10,14,17,19,23,28H,4,7,11-13,15-16,18H2,1-2H3
InChIKeyAEJURPUBZJHMPB-UHFFFAOYSA-N
MW475.59 g/mol
LogP3.49
Rot. Bonds9

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

2-[1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-piperazin-1-yl-3H-isoindol-1-one (PubChem CID 74389362) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is 2-[1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-piperazin-1-yl-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-piperazin-1-yl-3H-isoindol-1-one
PubChem CID74389362
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC Name2-[1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-piperazin-1-yl-3H-isoindol-1-one
SMILESCOc1ccc(C(CCCn2ccnc2)N2Cc3c(cccc3N3CCNCC3)C2=O)cc1OC
InChIInChI=1S/C27H33N5O3/c1-34-25-9-8-20(17-26(25)35-2)23(7-4-13-30-14-10-29-19-30)32-18-22-21(27(32)33)5-3-6-24(22)31-15-11-28-12-16-31/h3,5-6,8-10,14,17,19,23,28H,4,7,11-13,15-16,18H2,1-2H3
InChIKeyAEJURPUBZJHMPB-UHFFFAOYSA-N
XLogP3.49
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-(1H-imidazol-1-yl)propyl)-5-((6-(4-hydroxy-3-methoxyphenyl)-2-oxoindolin-3-ylidene)methyl)-2-methylselenophene-3-carboxamide
CID 44184394
(R)-2-(4-(6-chloropyrazin-2-ylamino)-1-(3,4-dimethoxyphenyl)butyl)-4-(4-ethylpiperazin-1-yl)isoindolin-1-one
CID 45487747
N-(3-imidazo[1,2-a]pyrimidin-2-ylphenyl)-1,3-benzodioxole-5-carboxamide
CID 3240486
3-Benzo[1,3]dioxol-5-yl-2-(4-imidazol-1-yl-phenyl)-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11293808
N-(1,3-benzodioxol-5-ylmethyl)-1-[3-(1H-imidazol-1-yl)phenyl]-2-piperidineacetamide
CID 16115230
6-(3-Imidazol-1-ylpropyl)-2,3-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione
CID 44410016
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
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3Z)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-5-yl]acetamide
CID 72725141
12-(3-Imidazol-1-ylpropyl)-2,3-dimethoxy-[1,3]benzodioxolo[5,6-c]phenanthridin-13-one
CID 145950775
1-cyclohexyl-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(2-pyridyl)benzimidazole-5-carboxamide
CID 490947

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-piperazin-1-yl-3H-isoindol-1-one?
The IUPAC name of 2-[1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-piperazin-1-yl-3H-isoindol-1-one (CID 74389362) is 2-[1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-piperazin-1-yl-3H-isoindol-1-one.
What is the SMILES notation for 2-[1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-piperazin-1-yl-3H-isoindol-1-one?
The canonical SMILES for 2-[1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-piperazin-1-yl-3H-isoindol-1-one is COc1ccc(C(CCCn2ccnc2)N2Cc3c(cccc3N3CCNCC3)C2=O)cc1OC.
What is the InChIKey of 2-[1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-piperazin-1-yl-3H-isoindol-1-one?
The InChIKey is AEJURPUBZJHMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-34-25-9-8-20(17-26(25)35-2)23(7-4-13-30-14-10-29-19-30)32-18-22-21(27(32)33)5-3-6-24(22)31-15-11-28-12-16-31/h3,5-6,8-10,14,17,19,23,28H,4,7,11-13,15-16,18H2,1-2H3.
What are the key properties of 2-[1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-piperazin-1-yl-3H-isoindol-1-one?
2-[1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-piperazin-1-yl-3H-isoindol-1-one has a molecular weight of 475.59 g/mol, XLogP of 3.49, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-piperazin-1-yl-3H-isoindol-1-one is sourced from PubChem (CID 74389362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).