1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-naphthalen-1-ylethanone

C18H20N2O — CID 43594824

IUPAC1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-naphthalen-1-ylethanone
SMILESO=C(Cc1cccc2ccccc12)N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C18H20N2O/c21-18(20-9-8-15-11-19-12-17(15)20)10-14-6-3-5-13-4-1-2-7-16(13)14/h1-7,15,17,19H,8-12H2/t15-,17+/m0/s1
InChIKeyNBYXPDWJFPBZTL-DOTOQJQBSA-N
MW280.37 g/mol
LogP2.20
Rot. Bonds2

About 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-naphthalen-1-ylethanone

1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-naphthalen-1-ylethanone (PubChem CID 43594824) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-naphthalen-1-ylethanone.

Molecular Properties

Compound Name1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-naphthalen-1-ylethanone
PubChem CID43594824
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-naphthalen-1-ylethanone
SMILESO=C(Cc1cccc2ccccc12)N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C18H20N2O/c21-18(20-9-8-15-11-19-12-17(15)20)10-14-6-3-5-13-4-1-2-7-16(13)14/h1-7,15,17,19H,8-12H2/t15-,17+/m0/s1
InChIKeyNBYXPDWJFPBZTL-DOTOQJQBSA-N
XLogP2.20
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-naphthalen-1-ylethanone with MolForge

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Related Compounds

[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-naphthalen-1-ylmethanone
CID 43594720
1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(2-methylphenyl)propan-1-one
CID 62367113
1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]butan-1-one
CID 43594752
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(1H-indazol-3-yl)methanone
CID 43594809
1-(2-naphthalen-1-ylacetyl)piperidine-2-carboxylic acid
CID 43822910
1-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-2-methoxyethanone
CID 76897398
1-[(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl]-2-[2-(pyridin-4-ylmethoxy)phenyl]ethanone
CID 138057060
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2-fluorophenyl)methanone
CID 43594596
2-naphthalen-1-yl-1-pyrrolidin-1-ylethanone
CID 905345
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl(2,3-dihydro-1H-inden-2-yl)methanone
CID 106893464
[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[2-(2-methylphenyl)phenyl]methanone
CID 133126161
1-(1,4-diazabicyclo[4.3.1]decan-4-yl)-2-naphthalen-1-ylethanone;methane
CID 87338963

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-naphthalen-1-ylethanone?
The IUPAC name of 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-naphthalen-1-ylethanone (CID 43594824) is 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-naphthalen-1-ylethanone.
What is the SMILES notation for 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-naphthalen-1-ylethanone?
The canonical SMILES for 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-naphthalen-1-ylethanone is O=C(Cc1cccc2ccccc12)N1CC[C@H]2CNC[C@H]21.
What is the InChIKey of 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-naphthalen-1-ylethanone?
The InChIKey is NBYXPDWJFPBZTL-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H20N2O/c21-18(20-9-8-15-11-19-12-17(15)20)10-14-6-3-5-13-4-1-2-7-16(13)14/h1-7,15,17,19H,8-12H2/t15-,17+/m0/s1.
What are the key properties of 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-naphthalen-1-ylethanone?
1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-naphthalen-1-ylethanone has a molecular weight of 280.37 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-naphthalen-1-ylethanone is sourced from PubChem (CID 43594824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).