[(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-isoquinolin-1-ylmethanone

C23H22N2O2 — CID 110121460

IUPAC[(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-isoquinolin-1-ylmethanone
SMILESO=C(c1nccc2ccccc12)N1C[C@@H]2CC[C@H](Oc3ccccc3)[C@@H]2C1
InChIInChI=1S/C23H22N2O2/c26-23(22-19-9-5-4-6-16(19)12-13-24-22)25-14-17-10-11-21(20(17)15-25)27-18-7-2-1-3-8-18/h1-9,12-13,17,20-21H,10-11,14-15H2/t17-,20+,21-/m0/s1
InChIKeyPTFTWAACSWZBPQ-WMQCIHAUSA-N
MW358.44 g/mol
LogP4.16
Rot. Bonds3

About [(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-isoquinolin-1-ylmethanone

[(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-isoquinolin-1-ylmethanone (PubChem CID 110121460) has the molecular formula C23H22N2O2 and a molecular weight of 358.44 g/mol. Its IUPAC name is [(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-isoquinolin-1-ylmethanone.

Molecular Properties

Compound Name[(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-isoquinolin-1-ylmethanone
PubChem CID110121460
Molecular FormulaC23H22N2O2
Molecular Weight358.44 g/mol
Exact Mass358.17
IUPAC Name[(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-isoquinolin-1-ylmethanone
SMILESO=C(c1nccc2ccccc12)N1C[C@@H]2CC[C@H](Oc3ccccc3)[C@@H]2C1
InChIInChI=1S/C23H22N2O2/c26-23(22-19-9-5-4-6-16(19)12-13-24-22)25-14-17-10-11-21(20(17)15-25)27-18-7-2-1-3-8-18/h1-9,12-13,17,20-21H,10-11,14-15H2/t17-,20+,21-/m0/s1
InChIKeyPTFTWAACSWZBPQ-WMQCIHAUSA-N
XLogP4.16
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

(3,4-dihydroxypyrrolidin-1-yl)-isoquinolin-1-ylmethanone
CID 106671738
1-[(3aR,4R,6aS)-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-phenoxyethanone
CID 110131214
1-[(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-pyrazol-1-ylethanone
CID 110121556
[(3aR,4R,6aS)-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridin-2-ylmethanone
CID 110131221
[(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridin-2-ylmethanone
CID 110109802
2-[1-(isoquinoline-1-carbonyl)azetidin-3-yl]propanoic acid
CID 116680853
[(3aS,4S,6aR)-4-(2-chlorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methylpyrimidin-4-yl)methanone
CID 110121599
[(3S)-3-hydroxypiperidin-1-yl]-isoquinolin-1-ylmethanone
CID 107224794
isoquinolin-1-yl-[(3S)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 124951974
(2S,4S)-N-cyclopropyl-1-(isoquinoline-1-carbonyl)-4-phenoxypyrrolidine-2-carboxamide
CID 110198564
[(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[3-(1-ethylpyrazol-4-yl)-1,2-oxazol-5-yl]methanone
CID 110121526
isoquinolin-1-yl-[3-(methylamino)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119413779

Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-isoquinolin-1-ylmethanone?
The IUPAC name of [(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-isoquinolin-1-ylmethanone (CID 110121460) is [(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-isoquinolin-1-ylmethanone.
What is the SMILES notation for [(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-isoquinolin-1-ylmethanone?
The canonical SMILES for [(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-isoquinolin-1-ylmethanone is O=C(c1nccc2ccccc12)N1C[C@@H]2CC[C@H](Oc3ccccc3)[C@@H]2C1.
What is the InChIKey of [(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-isoquinolin-1-ylmethanone?
The InChIKey is PTFTWAACSWZBPQ-WMQCIHAUSA-N. The full InChI is InChI=1S/C23H22N2O2/c26-23(22-19-9-5-4-6-16(19)12-13-24-22)25-14-17-10-11-21(20(17)15-25)27-18-7-2-1-3-8-18/h1-9,12-13,17,20-21H,10-11,14-15H2/t17-,20+,21-/m0/s1.
What are the key properties of [(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-isoquinolin-1-ylmethanone?
[(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-isoquinolin-1-ylmethanone has a molecular weight of 358.44 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-isoquinolin-1-ylmethanone is sourced from PubChem (CID 110121460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).