[(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

C23H27ClN2O2 — CID 171709290

IUPAC[(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
SMILESCOc1ccc(C2(C(=O)N3C[C@@H]4CNC[C@@H]4[C@@H]3c3ccccc3)CC2)cc1.Cl
InChIInChI=1S/C23H26N2O2.ClH/c1-27-19-9-7-18(8-10-19)23(11-12-23)22(26)25-15-17-13-24-14-20(17)21(25)16-5-3-2-4-6-16;/h2-10,17,20-21,24H,11-15H2,1H3;1H/t17-,20-,21-;/m0./s1
InChIKeyKJMKGIBCIFVPMG-KXGBIOHPSA-N
MW398.93 g/mol
LogP3.57
Rot. Bonds4

About [(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

[(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 (PubChem CID 171709290) has the molecular formula C23H27ClN2O2 and a molecular weight of 398.93 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID171709290
Molecular FormulaC23H27ClN2O2
Molecular Weight398.93 g/mol
Exact Mass398.18
IUPAC Name[(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
SMILESCOc1ccc(C2(C(=O)N3C[C@@H]4CNC[C@@H]4[C@@H]3c3ccccc3)CC2)cc1.Cl
InChIInChI=1S/C23H26N2O2.ClH/c1-27-19-9-7-18(8-10-19)23(11-12-23)22(26)25-15-17-13-24-14-20(17)21(25)16-5-3-2-4-6-16;/h2-10,17,20-21,24H,11-15H2,1H3;1H/t17-,20-,21-;/m0./s1
InChIKeyKJMKGIBCIFVPMG-KXGBIOHPSA-N
XLogP3.57
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.93
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3aR,4S,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,4-dimethoxyphenyl)ethanone;hydrochloride
CID 171711394
1-[(3aR,4S,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,4-dimethoxyphenyl)ethanone
CID 166617006
[(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
1-[(3aR,4S,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2-methoxyphenoxy)ethanone;hydrochloride
CID 171713391
1-[(3aR,4S,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-cyclopentylpropan-1-one;hydrochloride
CID 171709417
[(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,4R,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(dimethylamino)phenyl]methanone;hydrochloride
CID 171711441
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
[(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
1-[(3aR,4S,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propan-1-one;hydrochloride
CID 171712215
[(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
1-[(3aR,4S,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,3-dimethylphenoxy)ethanone;hydrochloride
CID 171707692

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ccc(C2(C(=O)N3C[C@@H]4CNC[C@@H]4[C@@H]3c3ccccc3)CC2)cc1.Cl.
What is the InChIKey of [(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?
The InChIKey is KJMKGIBCIFVPMG-KXGBIOHPSA-N. The full InChI is InChI=1S/C23H26N2O2.ClH/c1-27-19-9-7-18(8-10-19)23(11-12-23)22(26)25-15-17-13-24-14-20(17)21(25)16-5-3-2-4-6-16;/h2-10,17,20-21,24H,11-15H2,1H3;1H/t17-,20-,21-;/m0./s1.
What are the key properties of [(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?
[(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 has a molecular weight of 398.93 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 171709290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).