3-(3-chloro-4-methylphenyl)-3-[5-(2,6-dimethoxybenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide

C25H30ClN3O4 — CID 69148422

IUPAC3-(3-chloro-4-methylphenyl)-3-[5-(2,6-dimethoxybenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide
SMILESCOc1cccc(OC)c1C(=O)N1CC2CN(C(CC(N)=O)c3ccc(C)c(Cl)c3)CC2C1
InChIInChI=1S/C25H30ClN3O4/c1-15-7-8-16(9-19(15)26)20(10-23(27)30)28-11-17-13-29(14-18(17)12-28)25(31)24-21(32-2)5-4-6-22(24)33-3/h4-9,17-18,20H,10-14H2,1-3H3,(H2,27,30)
InChIKeyJZYSPQLVKSUVPQ-UHFFFAOYSA-N
MW471.99 g/mol
LogP3.29
Rot. Bonds7

About 3-(3-chloro-4-methylphenyl)-3-[5-(2,6-dimethoxybenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide

3-(3-chloro-4-methylphenyl)-3-[5-(2,6-dimethoxybenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide (PubChem CID 69148422) has the molecular formula C25H30ClN3O4 and a molecular weight of 471.99 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-3-[5-(2,6-dimethoxybenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-3-[5-(2,6-dimethoxybenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide
PubChem CID69148422
Molecular FormulaC25H30ClN3O4
Molecular Weight471.99 g/mol
Exact Mass471.19
IUPAC Name3-(3-chloro-4-methylphenyl)-3-[5-(2,6-dimethoxybenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide
SMILESCOc1cccc(OC)c1C(=O)N1CC2CN(C(CC(N)=O)c3ccc(C)c(Cl)c3)CC2C1
InChIInChI=1S/C25H30ClN3O4/c1-15-7-8-16(9-19(15)26)20(10-23(27)30)28-11-17-13-29(14-18(17)12-28)25(31)24-21(32-2)5-4-6-22(24)33-3/h4-9,17-18,20H,10-14H2,1-3H3,(H2,27,30)
InChIKeyJZYSPQLVKSUVPQ-UHFFFAOYSA-N
XLogP3.29
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.99
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-chloro-4-methylphenyl)-3-[5-(2,4,6-trifluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide
CID 69149035
3-(3-chloro-4-methylphenyl)-3-[5-(1,3,5-trimethylpyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide
CID 69148662
3-(3-chloro-4-methylphenyl)-3-[5-(2,3-difluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide
CID 69148594
3-(3-chloro-4-methylphenyl)-3-[5-(2,5-dimethylthiophene-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide
CID 69147810
3-(3-chloro-4-methylphenyl)-3-[5-[1-(2-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide
CID 69146360
(3S)-3-phenyl-3-[5-(2,4,6-trimethoxybenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide
CID 69364258
3-(3-chloro-4-methylphenyl)-3-[5-(5-methyl-1,2-oxazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide
CID 69148453
3-(3-chloro-4-methylphenyl)-3-(5-thiophen-2-ylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propanamide
CID 69148074
3-(3-chloro-4-methylphenyl)-3-[5-[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide
CID 69148157
3-(3-chloro-4-methylphenyl)-3-[5-[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide
CID 69146881
[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 113076851
(3-chloro-4-methylphenyl) 1-[3-amino-1-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxopropyl]cyclobutane-1-carboxylate
CID 90930436

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylphenyl)-3-[5-(2,6-dimethoxybenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide?
The IUPAC name of 3-(3-chloro-4-methylphenyl)-3-[5-(2,6-dimethoxybenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide (CID 69148422) is 3-(3-chloro-4-methylphenyl)-3-[5-(2,6-dimethoxybenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-3-[5-(2,6-dimethoxybenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)-3-[5-(2,6-dimethoxybenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide is COc1cccc(OC)c1C(=O)N1CC2CN(C(CC(N)=O)c3ccc(C)c(Cl)c3)CC2C1.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-3-[5-(2,6-dimethoxybenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide?
The InChIKey is JZYSPQLVKSUVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O4/c1-15-7-8-16(9-19(15)26)20(10-23(27)30)28-11-17-13-29(14-18(17)12-28)25(31)24-21(32-2)5-4-6-22(24)33-3/h4-9,17-18,20H,10-14H2,1-3H3,(H2,27,30).
What are the key properties of 3-(3-chloro-4-methylphenyl)-3-[5-(2,6-dimethoxybenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide?
3-(3-chloro-4-methylphenyl)-3-[5-(2,6-dimethoxybenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide has a molecular weight of 471.99 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylphenyl)-3-[5-(2,6-dimethoxybenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide is sourced from PubChem (CID 69148422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).