[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-iodo-3-methylphenyl)methanone;hydrochloride

C14H18ClIN2O — CID 120659553

IUPAC[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-iodo-3-methylphenyl)methanone;hydrochloride
SMILESCc1cccc(C(=O)N2C[C@H]3CNC[C@H]3C2)c1I.Cl
InChIInChI=1S/C14H17IN2O.ClH/c1-9-3-2-4-12(13(9)15)14(18)17-7-10-5-16-6-11(10)8-17;/h2-4,10-11,16H,5-8H2,1H3;1H/t10-,11+;
InChIKeyRIWZJRJFWHYZRI-NJJJQDLFSA-N
MW392.67 g/mol
LogP2.31
Rot. Bonds1

About [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-iodo-3-methylphenyl)methanone;hydrochloride

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-iodo-3-methylphenyl)methanone;hydrochloride (PubChem CID 120659553) has the molecular formula C14H18ClIN2O and a molecular weight of 392.67 g/mol. Its IUPAC name is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-iodo-3-methylphenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-iodo-3-methylphenyl)methanone;hydrochloride
PubChem CID120659553
Molecular FormulaC14H18ClIN2O
Molecular Weight392.67 g/mol
Exact Mass392.02
IUPAC Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-iodo-3-methylphenyl)methanone;hydrochloride
SMILESCc1cccc(C(=O)N2C[C@H]3CNC[C@H]3C2)c1I.Cl
InChIInChI=1S/C14H17IN2O.ClH/c1-9-3-2-4-12(13(9)15)14(18)17-7-10-5-16-6-11(10)8-17;/h2-4,10-11,16H,5-8H2,1H3;1H/t10-,11+;
InChIKeyRIWZJRJFWHYZRI-NJJJQDLFSA-N
XLogP2.31
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.67
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-bromo-2-methylphenyl)methanone;hydrochloride
CID 120655547
(3R,4R)-4-cyclopropyl-1-(2-iodo-3-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120979048
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-bromophenyl)methanone;hydrochloride
CID 120659098
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-iodo-5-methylphenyl)methanone
CID 120657326
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(2-hydroxy-3-methoxyphenyl)methanone
CID 66210628
[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-fluorophenyl)methanone
CID 124514443
(2-iodo-3-methylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 103615023
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-anilinophenyl)methanone;hydrochloride
CID 120656529
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2,6-dimethyl-3-pyridinyl)methanone;dihydrochloride
CID 120656572
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(5-fluoro-2-methylphenyl)methanone
CID 66211217
(4,4-dimethylpiperidin-1-yl)-(2-iodo-3-methylphenyl)methanone
CID 103639314
(4-ethyl-3-methylpiperazin-1-yl)-(2-iodo-3-methylphenyl)methanone
CID 103846837

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-iodo-3-methylphenyl)methanone;hydrochloride?
The IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-iodo-3-methylphenyl)methanone;hydrochloride (CID 120659553) is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-iodo-3-methylphenyl)methanone;hydrochloride.
What is the SMILES notation for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-iodo-3-methylphenyl)methanone;hydrochloride?
The canonical SMILES for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-iodo-3-methylphenyl)methanone;hydrochloride is Cc1cccc(C(=O)N2C[C@H]3CNC[C@H]3C2)c1I.Cl.
What is the InChIKey of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-iodo-3-methylphenyl)methanone;hydrochloride?
The InChIKey is RIWZJRJFWHYZRI-NJJJQDLFSA-N. The full InChI is InChI=1S/C14H17IN2O.ClH/c1-9-3-2-4-12(13(9)15)14(18)17-7-10-5-16-6-11(10)8-17;/h2-4,10-11,16H,5-8H2,1H3;1H/t10-,11+;.
What are the key properties of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-iodo-3-methylphenyl)methanone;hydrochloride?
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-iodo-3-methylphenyl)methanone;hydrochloride has a molecular weight of 392.67 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-iodo-3-methylphenyl)methanone;hydrochloride is sourced from PubChem (CID 120659553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).