[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone

C16H25N3O — CID 126810852

IUPAC[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone
SMILESCCn1c(C)cc(C(=O)N2C[C@H]3CN(C)C[C@H]3C2)c1C
InChIInChI=1S/C16H25N3O/c1-5-19-11(2)6-15(12(19)3)16(20)18-9-13-7-17(4)8-14(13)10-18/h6,13-14H,5,7-10H2,1-4H3/t13-,14+
InChIKeyBUBBYELYQWYYNO-OKILXGFUSA-N
MW275.40 g/mol
LogP1.76
Rot. Bonds2

About [(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone

[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone (PubChem CID 126810852) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is [(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone.

Molecular Properties

Compound Name[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone
PubChem CID126810852
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone
SMILESCCn1c(C)cc(C(=O)N2C[C@H]3CN(C)C[C@H]3C2)c1C
InChIInChI=1S/C16H25N3O/c1-5-19-11(2)6-15(12(19)3)16(20)18-9-13-7-17(4)8-14(13)10-18/h6,13-14H,5,7-10H2,1-4H3/t13-,14+
InChIKeyBUBBYELYQWYYNO-OKILXGFUSA-N
XLogP1.76
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone with MolForge

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Related Compounds

(4-aminopiperidin-1-yl)-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone
CID 119375051
(1-ethyl-2,5-dimethylpyrrol-3-yl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110023367
(1-ethyl-2,5-dimethylpyrrol-3-yl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 111434119
[4-(aminomethyl)piperidin-1-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone;hydrochloride
CID 119423503
(4aS,8aR)-1-butyl-6-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56909236
(1-ethyl-2,5-dimethylpyrrol-3-yl)-[4-[(1R)-1-morpholin-4-ylethyl]piperidin-1-yl]methanone
CID 95877164
4-[(3R)-1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)piperidin-3-yl]benzoic acid
CID 97196981
(1-ethyl-2,5-dimethylpyrrol-3-yl)-[4-[2-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]methanone
CID 75443653
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(3-methylbutylsulfanyl)ethanone
CID 113225827
1-[4-[4-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 25479541
2-[1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carbonyl]-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one
CID 171144918
2-cyclopentyloxy-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 43799424

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone?
The IUPAC name of [(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone (CID 126810852) is [(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone.
What is the SMILES notation for [(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone?
The canonical SMILES for [(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone is CCn1c(C)cc(C(=O)N2C[C@H]3CN(C)C[C@H]3C2)c1C.
What is the InChIKey of [(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone?
The InChIKey is BUBBYELYQWYYNO-OKILXGFUSA-N. The full InChI is InChI=1S/C16H25N3O/c1-5-19-11(2)6-15(12(19)3)16(20)18-9-13-7-17(4)8-14(13)10-18/h6,13-14H,5,7-10H2,1-4H3/t13-,14+.
What are the key properties of [(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone?
[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone has a molecular weight of 275.40 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanone is sourced from PubChem (CID 126810852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).