[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(3-methoxypropoxy)phenyl]methanone

C17H24N2O3 — CID 120656604

IUPAC[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(3-methoxypropoxy)phenyl]methanone
SMILESCOCCCOc1ccc(C(=O)N2C[C@H]3CNC[C@H]3C2)cc1
InChIInChI=1S/C17H24N2O3/c1-21-7-2-8-22-16-5-3-13(4-6-16)17(20)19-11-14-9-18-10-15(14)12-19/h3-6,14-15,18H,2,7-12H2,1H3/t14-,15+
InChIKeyFLAADXCXNMGSHM-GASCZTMLSA-N
MW304.39 g/mol
LogP1.39
Rot. Bonds6

About [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(3-methoxypropoxy)phenyl]methanone

[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(3-methoxypropoxy)phenyl]methanone (PubChem CID 120656604) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(3-methoxypropoxy)phenyl]methanone.

Molecular Properties

Compound Name[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(3-methoxypropoxy)phenyl]methanone
PubChem CID120656604
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(3-methoxypropoxy)phenyl]methanone
SMILESCOCCCOc1ccc(C(=O)N2C[C@H]3CNC[C@H]3C2)cc1
InChIInChI=1S/C17H24N2O3/c1-21-7-2-8-22-16-5-3-13(4-6-16)17(20)19-11-14-9-18-10-15(14)12-19/h3-6,14-15,18H,2,7-12H2,1H3/t14-,15+
InChIKeyFLAADXCXNMGSHM-GASCZTMLSA-N
XLogP1.39
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(3-methoxypropoxy)phenyl]methanone with MolForge

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Related Compounds

[4-(3-methoxypropoxy)phenyl]-piperazin-1-ylmethanone
CID 119401946
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(2-methoxyethoxy)phenyl]methanone;hydrochloride
CID 120657701
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(methoxymethyl)phenyl]methanone;hydrochloride
CID 120656789
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-phenylmethoxyphenyl)methanone;hydrochloride
CID 120656242
1-[4-(3-methoxypropoxy)benzoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118061
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(oxolan-2-ylmethoxy)phenyl]methanone
CID 120656262
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-[4-(2-methoxyethoxy)phenyl]-5-methyltriazol-4-yl]methanone;hydrochloride
CID 120655467
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[4-(trifluoromethoxy)phenyl]methanone
CID 116629090
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(3-methoxypropoxy)phenyl]methanone
CID 120743964
[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-pyridin-4-ylmethanone
CID 97031337
(4-butoxyphenyl)-(2,6-dimethylpiperazin-1-yl)methanone
CID 63910772
[(1S,5R,6R)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]-(4-propoxyphenyl)methanone
CID 137339953

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(3-methoxypropoxy)phenyl]methanone?
The IUPAC name of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(3-methoxypropoxy)phenyl]methanone (CID 120656604) is [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(3-methoxypropoxy)phenyl]methanone.
What is the SMILES notation for [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(3-methoxypropoxy)phenyl]methanone?
The canonical SMILES for [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(3-methoxypropoxy)phenyl]methanone is COCCCOc1ccc(C(=O)N2C[C@H]3CNC[C@H]3C2)cc1.
What is the InChIKey of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(3-methoxypropoxy)phenyl]methanone?
The InChIKey is FLAADXCXNMGSHM-GASCZTMLSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-21-7-2-8-22-16-5-3-13(4-6-16)17(20)19-11-14-9-18-10-15(14)12-19/h3-6,14-15,18H,2,7-12H2,1H3/t14-,15+.
What are the key properties of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(3-methoxypropoxy)phenyl]methanone?
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(3-methoxypropoxy)phenyl]methanone has a molecular weight of 304.39 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(3-methoxypropoxy)phenyl]methanone is sourced from PubChem (CID 120656604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).