3-[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one;hydrochloride

C23H30ClN3O2 — CID 171708499

IUPAC3-[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one;hydrochloride
SMILESCCc1c(C)cc(C(=O)N2C[C@@H]3CNC[C@@H]3[C@H]2c2ccccc2C)c(=O)n1C.Cl
InChIInChI=1S/C23H29N3O2.ClH/c1-5-20-15(3)10-18(22(27)25(20)4)23(28)26-13-16-11-24-12-19(16)21(26)17-9-7-6-8-14(17)2;/h6-10,16,19,21,24H,5,11-13H2,1-4H3;1H/t16-,19-,21+;/m0./s1
InChIKeyYTLIVVKXDPPIEV-KCIPZWJYSA-N
MW415.97 g/mol
LogP3.02
Rot. Bonds3

About 3-[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one;hydrochloride

3-[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one;hydrochloride (PubChem CID 171708499) has the molecular formula C23H30ClN3O2 and a molecular weight of 415.97 g/mol. Its IUPAC name is 3-[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one;hydrochloride.

Molecular Properties

Compound Name3-[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one;hydrochloride
PubChem CID171708499
Molecular FormulaC23H30ClN3O2
Molecular Weight415.97 g/mol
Exact Mass415.20
IUPAC Name3-[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one;hydrochloride
SMILESCCc1c(C)cc(C(=O)N2C[C@@H]3CNC[C@@H]3[C@H]2c2ccccc2C)c(=O)n1C.Cl
InChIInChI=1S/C23H29N3O2.ClH/c1-5-20-15(3)10-18(22(27)25(20)4)23(28)26-13-16-11-24-12-19(16)21(26)17-9-7-6-8-14(17)2;/h6-10,16,19,21,24H,5,11-13H2,1-4H3;1H/t16-,19-,21+;/m0./s1
InChIKeyYTLIVVKXDPPIEV-KCIPZWJYSA-N
XLogP3.02
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.97
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one;hydrochloride with MolForge

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Related Compounds

[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone;hydrochloride
CID 171711970
3-[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4,5-dihydro-1H-pyridazin-6-one;hydrochloride
CID 171707757
[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone;hydrochloride
CID 171706818
[(3aR,4R,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-amino-1,3-thiazol-5-yl)methanone;dihydrochloride
CID 171324926
1-[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(5-amino-3-methylpyrazol-1-yl)ethanone;hydrochloride
CID 171709560
[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]methanone;hydrochloride
CID 171707006
1-[(3aR,4R,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]hept-5-en-1-one
CID 171325379
[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-benzothiazol-6-yl)methanone;hydrochloride
CID 171706886
[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-fluoro-5-methylimidazo[1,2-a]pyridin-2-yl)methanone
CID 166619804
[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-methyl-4-phenylpiperidin-4-yl)methanone;dihydrochloride
CID 171325388
[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-[(2-fluorophenyl)methyl]azetidin-3-yl]methanone;dihydrochloride
CID 171325784
3-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidine-1-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one;hydrochloride
CID 154899380

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one;hydrochloride?
The IUPAC name of 3-[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one;hydrochloride (CID 171708499) is 3-[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one;hydrochloride.
What is the SMILES notation for 3-[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one;hydrochloride?
The canonical SMILES for 3-[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one;hydrochloride is CCc1c(C)cc(C(=O)N2C[C@@H]3CNC[C@@H]3[C@H]2c2ccccc2C)c(=O)n1C.Cl.
What is the InChIKey of 3-[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one;hydrochloride?
The InChIKey is YTLIVVKXDPPIEV-KCIPZWJYSA-N. The full InChI is InChI=1S/C23H29N3O2.ClH/c1-5-20-15(3)10-18(22(27)25(20)4)23(28)26-13-16-11-24-12-19(16)21(26)17-9-7-6-8-14(17)2;/h6-10,16,19,21,24H,5,11-13H2,1-4H3;1H/t16-,19-,21+;/m0./s1.
What are the key properties of 3-[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one;hydrochloride?
3-[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one;hydrochloride has a molecular weight of 415.97 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one;hydrochloride is sourced from PubChem (CID 171708499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).