(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(3,5-dimethylphenyl)methanone

C17H24N2O — CID 66242530

IUPAC(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(3,5-dimethylphenyl)methanone
SMILESCc1cc(C)cc(C(=O)N2CC3CNCC3C2(C)C)c1
InChIInChI=1S/C17H24N2O/c1-11-5-12(2)7-13(6-11)16(20)19-10-14-8-18-9-15(14)17(19,3)4/h5-7,14-15,18H,8-10H2,1-4H3
InChIKeyPDWKRFGGWAGVKL-UHFFFAOYSA-N
MW272.39 g/mol
LogP2.37
Rot. Bonds1

About (4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(3,5-dimethylphenyl)methanone

(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(3,5-dimethylphenyl)methanone (PubChem CID 66242530) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is (4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(3,5-dimethylphenyl)methanone.

Molecular Properties

Compound Name(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(3,5-dimethylphenyl)methanone
PubChem CID66242530
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(3,5-dimethylphenyl)methanone
SMILESCc1cc(C)cc(C(=O)N2CC3CNCC3C2(C)C)c1
InChIInChI=1S/C17H24N2O/c1-11-5-12(2)7-13(6-11)16(20)19-10-14-8-18-9-15(14)17(19,3)4/h5-7,14-15,18H,8-10H2,1-4H3
InChIKeyPDWKRFGGWAGVKL-UHFFFAOYSA-N
XLogP2.37
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3-bromo-5-chlorophenyl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 107940061
(2-bromo-5-methylphenyl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 81112272
(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(4-methylsulfanylphenyl)methanone
CID 79217560
(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(2-methoxy-5-methylphenyl)methanone
CID 66243975
(2,6-dihydroxyphenyl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 107690357
(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(5-methyl-1,2-oxazol-4-yl)methanone
CID 66244181
(4-bromo-1H-pyrrol-2-yl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 66242940
(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(1,2-oxazol-5-yl)methanone
CID 66242939
1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-phenylethanone
CID 66243746
(3-chlorothiophen-2-yl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 80642610
(2-bromo-4-fluorophenyl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 66243971
1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-(4-hydroxyphenyl)ethanone
CID 66242923

Frequently Asked Questions

What is the IUPAC name of (4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(3,5-dimethylphenyl)methanone?
The IUPAC name of (4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(3,5-dimethylphenyl)methanone (CID 66242530) is (4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(3,5-dimethylphenyl)methanone.
What is the SMILES notation for (4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(3,5-dimethylphenyl)methanone?
The canonical SMILES for (4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(3,5-dimethylphenyl)methanone is Cc1cc(C)cc(C(=O)N2CC3CNCC3C2(C)C)c1.
What is the InChIKey of (4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(3,5-dimethylphenyl)methanone?
The InChIKey is PDWKRFGGWAGVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-11-5-12(2)7-13(6-11)16(20)19-10-14-8-18-9-15(14)17(19,3)4/h5-7,14-15,18H,8-10H2,1-4H3.
What are the key properties of (4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(3,5-dimethylphenyl)methanone?
(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(3,5-dimethylphenyl)methanone has a molecular weight of 272.39 g/mol, XLogP of 2.37, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(3,5-dimethylphenyl)methanone is sourced from PubChem (CID 66242530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).