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

C20H29ClN2O — CID 171709417

IUPAC1-[(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
SMILESCl.O=C(CCC1CCCC1)N1C[C@@H]2CNC[C@@H]2[C@H]1c1ccccc1
InChIInChI=1S/C20H28N2O.ClH/c23-19(11-10-15-6-4-5-7-15)22-14-17-12-21-13-18(17)20(22)16-8-2-1-3-9-16;/h1-3,8-9,15,17-18,20-21H,4-7,10-14H2;1H/t17-,18-,20+;/m0./s1
InChIKeyYEGXJZANOWZEIJ-RYODLJSBSA-N
MW348.92 g/mol
LogP3.80
Rot. Bonds4

About 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

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 (PubChem CID 171709417) has the molecular formula C20H29ClN2O and a molecular weight of 348.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID171709417
Molecular FormulaC20H29ClN2O
Molecular Weight348.92 g/mol
Exact Mass348.20
IUPAC Name1-[(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
SMILESCl.O=C(CCC1CCCC1)N1C[C@@H]2CNC[C@@H]2[C@H]1c1ccccc1
InChIInChI=1S/C20H28N2O.ClH/c23-19(11-10-15-6-4-5-7-15)22-14-17-12-21-13-18(17)20(22)16-8-2-1-3-9-16;/h1-3,8-9,15,17-18,20-21H,4-7,10-14H2;1H/t17-,18-,20+;/m0./s1
InChIKeyYEGXJZANOWZEIJ-RYODLJSBSA-N
XLogP3.80
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.92
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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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]-3-(1,2,4-triazol-1-yl)propan-1-one;hydrochloride
CID 171707634
1-[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4,4,4-trifluorobutan-1-one;hydrochloride
CID 171709534
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]-2-(2,3-dimethylphenoxy)ethanone;hydrochloride
CID 171707692
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
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,4R,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-methylsulfonylphenyl)ethanone
CID 166622753
[(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
[(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
[(3aR,4R,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-chloro-4-fluorophenyl)methanone;hydrochloride
CID 171708691
[(3aR,4R,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(2-aminoethyl)-2-fluorophenyl]methanone;dihydrochloride
CID 171325887
[(3aR,4R,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5,6-dimethyl-3-pyridinyl)methanone;dihydrochloride
CID 171325216

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cl.O=C(CCC1CCCC1)N1C[C@@H]2CNC[C@@H]2[C@H]1c1ccccc1.
What is the InChIKey of 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?
The InChIKey is YEGXJZANOWZEIJ-RYODLJSBSA-N. The full InChI is InChI=1S/C20H28N2O.ClH/c23-19(11-10-15-6-4-5-7-15)22-14-17-12-21-13-18(17)20(22)16-8-2-1-3-9-16;/h1-3,8-9,15,17-18,20-21H,4-7,10-14H2;1H/t17-,18-,20+;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 348.92 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171709417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).