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

C17H22ClN5O — CID 171707634

IUPAC1-[(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
SMILESCl.O=C(CCn1cncn1)N1C[C@@H]2CNC[C@@H]2[C@H]1c1ccccc1
InChIInChI=1S/C17H21N5O.ClH/c23-16(6-7-21-12-19-11-20-21)22-10-14-8-18-9-15(14)17(22)13-4-2-1-3-5-13;/h1-5,11-12,14-15,17-18H,6-10H2;1H/t14-,15-,17+;/m0./s1
InChIKeyAEDCDVCWRSAVOR-NOYXXFKXSA-N
MW347.85 g/mol
LogP1.51
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-(1,2,4-triazol-1-yl)propan-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-(1,2,4-triazol-1-yl)propan-1-one;hydrochloride (PubChem CID 171707634) has the molecular formula C17H22ClN5O and a molecular weight of 347.85 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-(1,2,4-triazol-1-yl)propan-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-(1,2,4-triazol-1-yl)propan-1-one;hydrochloride
PubChem CID171707634
Molecular FormulaC17H22ClN5O
Molecular Weight347.85 g/mol
Exact Mass347.15
IUPAC Name1-[(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
SMILESCl.O=C(CCn1cncn1)N1C[C@@H]2CNC[C@@H]2[C@H]1c1ccccc1
InChIInChI=1S/C17H21N5O.ClH/c23-16(6-7-21-12-19-11-20-21)22-10-14-8-18-9-15(14)17(22)13-4-2-1-3-5-13;/h1-5,11-12,14-15,17-18H,6-10H2;1H/t14-,15-,17+;/m0./s1
InChIKeyAEDCDVCWRSAVOR-NOYXXFKXSA-N
XLogP1.51
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 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-(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]-3-cyclopentylpropan-1-one;hydrochloride
CID 171709417
1-(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
CID 66211984
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-[2-(2-chlorophenyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 120739364
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
1-[(2S,6R)-2-methyl-6-phenylmorpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 95583708
(3aS,4R,6aR)-N,N-dimethyl-4-(2-methylphenyl)-2-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 166621782
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
2-[3-(1,2,4-triazol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196185

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-(1,2,4-triazol-1-yl)propan-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-(1,2,4-triazol-1-yl)propan-1-one;hydrochloride (CID 171707634) is 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.
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-(1,2,4-triazol-1-yl)propan-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-(1,2,4-triazol-1-yl)propan-1-one;hydrochloride is Cl.O=C(CCn1cncn1)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-(1,2,4-triazol-1-yl)propan-1-one;hydrochloride?
The InChIKey is AEDCDVCWRSAVOR-NOYXXFKXSA-N. The full InChI is InChI=1S/C17H21N5O.ClH/c23-16(6-7-21-12-19-11-20-21)22-10-14-8-18-9-15(14)17(22)13-4-2-1-3-5-13;/h1-5,11-12,14-15,17-18H,6-10H2;1H/t14-,15-,17+;/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-(1,2,4-triazol-1-yl)propan-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-(1,2,4-triazol-1-yl)propan-1-one;hydrochloride has a molecular weight of 347.85 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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-(1,2,4-triazol-1-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 171707634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).