[(3aR,4S,6aS)-4-(4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone;hydrochloride

C24H25ClFN3O2 — CID 171711942

IUPAC[(3aR,4S,6aS)-4-(4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone;hydrochloride
SMILESCOc1ccc([C@@H]2[C@H]3CNC[C@H]3CN2C(=O)c2cc(C)nc3cc(F)ccc23)cc1.Cl
InChIInChI=1S/C24H24FN3O2.ClH/c1-14-9-20(19-8-5-17(25)10-22(19)27-14)24(29)28-13-16-11-26-12-21(16)23(28)15-3-6-18(30-2)7-4-15;/h3-10,16,21,23,26H,11-13H2,1-2H3;1H/t16-,21-,23+;/m0./s1
InChIKeyBDWVQPSQNSVWFX-JQMNMTLPSA-N
MW441.93 g/mol
LogP4.15
Rot. Bonds3

About [(3aR,4S,6aS)-4-(4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone;hydrochloride

[(3aR,4S,6aS)-4-(4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone;hydrochloride (PubChem CID 171711942) has the molecular formula C24H25ClFN3O2 and a molecular weight of 441.93 g/mol. Its IUPAC name is [(3aR,4S,6aS)-4-(4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[(3aR,4S,6aS)-4-(4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone;hydrochloride
PubChem CID171711942
Molecular FormulaC24H25ClFN3O2
Molecular Weight441.93 g/mol
Exact Mass441.16
IUPAC Name[(3aR,4S,6aS)-4-(4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone;hydrochloride
SMILESCOc1ccc([C@@H]2[C@H]3CNC[C@H]3CN2C(=O)c2cc(C)nc3cc(F)ccc23)cc1.Cl
InChIInChI=1S/C24H24FN3O2.ClH/c1-14-9-20(19-8-5-17(25)10-22(19)27-14)24(29)28-13-16-11-26-12-21(16)23(28)15-3-6-18(30-2)7-4-15;/h3-10,16,21,23,26H,11-13H2,1-2H3;1H/t16-,21-,23+;/m0./s1
InChIKeyBDWVQPSQNSVWFX-JQMNMTLPSA-N
XLogP4.15
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.93
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3aR,4S,6aS)-4-(4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone;hydrochloride with MolForge

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Related Compounds

(7-fluoro-2-methylquinolin-4-yl)-[2-(4-fluorophenyl)azetidin-1-yl]methanone
CID 70738729
[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3,5-dimethoxyphenyl)methanone;hydrochloride
CID 171710235
[(3aR,4S,6aS)-4-(4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,3-benzothiazol-6-yl)methanone;hydrochloride
CID 171712084
[(3aR,4R,6aS)-4-(4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone;hydrochloride
CID 171709714
[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone;hydrochloride
CID 171712001
1-[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-(4-methoxyphenyl)butan-1-one;hydrochloride
CID 171711097
1-[(3aR,4S,6aS)-4-(4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(5-amino-3-methylpyrazol-1-yl)ethanone;acetic acid
CID 171708225
(7-fluoro-2-methylquinolin-4-yl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 70740511
(3R,6S)-1-(7-fluoro-2-methylquinoline-4-carbonyl)-6-methylpiperidine-3-carboxamide
CID 95274650
[(3aR,4R,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-methoxyphenyl)cyclopropyl]methanone;hydrochloride
CID 171709290
5-[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-methylpyrimidine-2,4-dione;hydrochloride
CID 171707607
[2-(2-methoxyphenyl)piperazin-1-yl]-(2-methylquinolin-4-yl)methanone;dihydrochloride
CID 120733114

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6aS)-4-(4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone;hydrochloride?
The IUPAC name of [(3aR,4S,6aS)-4-(4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone;hydrochloride (CID 171711942) is [(3aR,4S,6aS)-4-(4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone;hydrochloride.
What is the SMILES notation for [(3aR,4S,6aS)-4-(4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone;hydrochloride?
The canonical SMILES for [(3aR,4S,6aS)-4-(4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone;hydrochloride is COc1ccc([C@@H]2[C@H]3CNC[C@H]3CN2C(=O)c2cc(C)nc3cc(F)ccc23)cc1.Cl.
What is the InChIKey of [(3aR,4S,6aS)-4-(4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone;hydrochloride?
The InChIKey is BDWVQPSQNSVWFX-JQMNMTLPSA-N. The full InChI is InChI=1S/C24H24FN3O2.ClH/c1-14-9-20(19-8-5-17(25)10-22(19)27-14)24(29)28-13-16-11-26-12-21(16)23(28)15-3-6-18(30-2)7-4-15;/h3-10,16,21,23,26H,11-13H2,1-2H3;1H/t16-,21-,23+;/m0./s1.
What are the key properties of [(3aR,4S,6aS)-4-(4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone;hydrochloride?
[(3aR,4S,6aS)-4-(4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone;hydrochloride has a molecular weight of 441.93 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6aS)-4-(4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone;hydrochloride is sourced from PubChem (CID 171711942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).