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

C23H28N2O3 — CID 110145694

IUPAC[(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(3-aminopropoxy)phenyl]methanone
SMILESNCCCOc1ccc(C(=O)N2C[C@H]3CC(Oc4ccccc4)C[C@H]3C2)cc1
InChIInChI=1S/C23H28N2O3/c24-11-4-12-27-20-9-7-17(8-10-20)23(26)25-15-18-13-22(14-19(18)16-25)28-21-5-2-1-3-6-21/h1-3,5-10,18-19,22H,4,11-16,24H2/t18-,19+,22?
InChIKeyCBJWIDZDHWXMLD-QIDMFYOTSA-N
MW380.49 g/mol
LogP3.34
Rot. Bonds7

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

[(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(3-aminopropoxy)phenyl]methanone (PubChem CID 110145694) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is [(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(3-aminopropoxy)phenyl]methanone.

Molecular Properties

Compound Name[(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(3-aminopropoxy)phenyl]methanone
PubChem CID110145694
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name[(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(3-aminopropoxy)phenyl]methanone
SMILESNCCCOc1ccc(C(=O)N2C[C@H]3CC(Oc4ccccc4)C[C@H]3C2)cc1
InChIInChI=1S/C23H28N2O3/c24-11-4-12-27-20-9-7-17(8-10-20)23(26)25-15-18-13-22(14-19(18)16-25)28-21-5-2-1-3-6-21/h1-3,5-10,18-19,22H,4,11-16,24H2/t18-,19+,22?
InChIKeyCBJWIDZDHWXMLD-QIDMFYOTSA-N
XLogP3.34
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

[4-(3-aminopropoxy)phenyl]-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]methanone
CID 118787188
[(3aS,6aR)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[3-(2-aminoethoxy)phenyl]methanone
CID 155984245
[(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[2-(dimethylamino)pyrimidin-5-yl]methanone
CID 110134846
[(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-ethylpyrazol-4-yl)methanone
CID 118739929
4-[(2-benzoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)oxy]-2-chlorobenzonitrile
CID 155219191
[(1S,5R,6R)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]-(4-propoxyphenyl)methanone
CID 137339953
[(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-methylpyrrol-2-yl)methanone
CID 110134847
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(3-methoxypropoxy)phenyl]methanone
CID 120743964
[4-(aminomethyl)phenyl]-(4-phenoxypiperidin-1-yl)methanone;hydrochloride
CID 119290330
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(3-methoxypropoxy)phenyl]methanone
CID 120656604
[(3aR,6aS)-5-[(2-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-phenylmethanone
CID 121247394
[4-(benzenesulfonyl)piperazin-1-yl]-(4-butoxyphenyl)methanone
CID 9496030

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(3-aminopropoxy)phenyl]methanone?
The IUPAC name of [(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(3-aminopropoxy)phenyl]methanone (CID 110145694) is [(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(3-aminopropoxy)phenyl]methanone.
What is the SMILES notation for [(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(3-aminopropoxy)phenyl]methanone?
The canonical SMILES for [(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(3-aminopropoxy)phenyl]methanone is NCCCOc1ccc(C(=O)N2C[C@H]3CC(Oc4ccccc4)C[C@H]3C2)cc1.
What is the InChIKey of [(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(3-aminopropoxy)phenyl]methanone?
The InChIKey is CBJWIDZDHWXMLD-QIDMFYOTSA-N. The full InChI is InChI=1S/C23H28N2O3/c24-11-4-12-27-20-9-7-17(8-10-20)23(26)25-15-18-13-22(14-19(18)16-25)28-21-5-2-1-3-6-21/h1-3,5-10,18-19,22H,4,11-16,24H2/t18-,19+,22?.
What are the key properties of [(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(3-aminopropoxy)phenyl]methanone?
[(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(3-aminopropoxy)phenyl]methanone has a molecular weight of 380.49 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(3-aminopropoxy)phenyl]methanone is sourced from PubChem (CID 110145694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).