[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,3-dihydro-1-benzofuran-7-yl)methanone

C25H30ClN3O2 — CID 69146191

IUPAC[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,3-dihydro-1-benzofuran-7-yl)methanone
SMILESCc1ccc(NCCCN2CC3CN(C(=O)c4cccc5c4OCC5)CC3C2)cc1Cl
InChIInChI=1S/C25H30ClN3O2/c1-17-6-7-21(12-23(17)26)27-9-3-10-28-13-19-15-29(16-20(19)14-28)25(30)22-5-2-4-18-8-11-31-24(18)22/h2,4-7,12,19-20,27H,3,8-11,13-16H2,1H3
InChIKeyUPAHONOESFQAAD-UHFFFAOYSA-N
MW439.99 g/mol
LogP4.09
Rot. Bonds6

About [2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,3-dihydro-1-benzofuran-7-yl)methanone

[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,3-dihydro-1-benzofuran-7-yl)methanone (PubChem CID 69146191) has the molecular formula C25H30ClN3O2 and a molecular weight of 439.99 g/mol. Its IUPAC name is [2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,3-dihydro-1-benzofuran-7-yl)methanone.

Molecular Properties

Compound Name[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,3-dihydro-1-benzofuran-7-yl)methanone
PubChem CID69146191
Molecular FormulaC25H30ClN3O2
Molecular Weight439.99 g/mol
Exact Mass439.20
IUPAC Name[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,3-dihydro-1-benzofuran-7-yl)methanone
SMILESCc1ccc(NCCCN2CC3CN(C(=O)c4cccc5c4OCC5)CC3C2)cc1Cl
InChIInChI=1S/C25H30ClN3O2/c1-17-6-7-21(12-23(17)26)27-9-3-10-28-13-19-15-29(16-20(19)14-28)25(30)22-5-2-4-18-8-11-31-24(18)22/h2,4-7,12,19-20,27H,3,8-11,13-16H2,1H3
InChIKeyUPAHONOESFQAAD-UHFFFAOYSA-N
XLogP4.09
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.99
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone
CID 69149218
2-[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzonitrile
CID 69148434
[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-ethoxyphenyl)methanone
CID 69147489
1-[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
CID 58945958
(2-chloro-6-fluoro-3-methylphenyl)-[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 69149503
[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 69146912
[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-(dimethylamino)phenyl]methanone
CID 69147302
[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone
CID 69148702
[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(7-methoxy-3-methyl-1H-indol-2-yl)methanone
CID 69149739
N-[3-(5-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)propyl]-3-chloro-4-methylaniline
CID 69148663
[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 69148638
3-chloro-N-[3-[5-(2-chloro-3-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-4-methylbenzamide
CID 69147682

Frequently Asked Questions

What is the IUPAC name of [2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,3-dihydro-1-benzofuran-7-yl)methanone?
The IUPAC name of [2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,3-dihydro-1-benzofuran-7-yl)methanone (CID 69146191) is [2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,3-dihydro-1-benzofuran-7-yl)methanone.
What is the SMILES notation for [2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,3-dihydro-1-benzofuran-7-yl)methanone?
The canonical SMILES for [2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,3-dihydro-1-benzofuran-7-yl)methanone is Cc1ccc(NCCCN2CC3CN(C(=O)c4cccc5c4OCC5)CC3C2)cc1Cl.
What is the InChIKey of [2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,3-dihydro-1-benzofuran-7-yl)methanone?
The InChIKey is UPAHONOESFQAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O2/c1-17-6-7-21(12-23(17)26)27-9-3-10-28-13-19-15-29(16-20(19)14-28)25(30)22-5-2-4-18-8-11-31-24(18)22/h2,4-7,12,19-20,27H,3,8-11,13-16H2,1H3.
What are the key properties of [2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,3-dihydro-1-benzofuran-7-yl)methanone?
[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,3-dihydro-1-benzofuran-7-yl)methanone has a molecular weight of 439.99 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,3-dihydro-1-benzofuran-7-yl)methanone is sourced from PubChem (CID 69146191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).