[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(8-methoxy-2H-chromen-3-yl)methanone

C17H20N2O3 — CID 120658310

IUPAC[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(8-methoxy-2H-chromen-3-yl)methanone
SMILESCOc1cccc2c1OCC(C(=O)N1C[C@H]3CNC[C@H]3C1)=C2
InChIInChI=1S/C17H20N2O3/c1-21-15-4-2-3-11-5-12(10-22-16(11)15)17(20)19-8-13-6-18-7-14(13)9-19/h2-5,13-14,18H,6-10H2,1H3/t13-,14+
InChIKeyZIHSHHBVVZLNNZ-OKILXGFUSA-N
MW300.36 g/mol
LogP1.15
Rot. Bonds2

About [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(8-methoxy-2H-chromen-3-yl)methanone

[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(8-methoxy-2H-chromen-3-yl)methanone (PubChem CID 120658310) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(8-methoxy-2H-chromen-3-yl)methanone.

Molecular Properties

Compound Name[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(8-methoxy-2H-chromen-3-yl)methanone
PubChem CID120658310
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(8-methoxy-2H-chromen-3-yl)methanone
SMILESCOc1cccc2c1OCC(C(=O)N1C[C@H]3CNC[C@H]3C1)=C2
InChIInChI=1S/C17H20N2O3/c1-21-15-4-2-3-11-5-12(10-22-16(11)15)17(20)19-8-13-6-18-7-14(13)9-19/h2-5,13-14,18H,6-10H2,1H3/t13-,14+
InChIKeyZIHSHHBVVZLNNZ-OKILXGFUSA-N
XLogP1.15
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(8-methoxy-2H-chromen-3-yl)methanone with MolForge

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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]-(8-methoxy-2H-chromen-3-yl)methanone?
The IUPAC name of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(8-methoxy-2H-chromen-3-yl)methanone (CID 120658310) is [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(8-methoxy-2H-chromen-3-yl)methanone.
What is the SMILES notation for [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(8-methoxy-2H-chromen-3-yl)methanone?
The canonical SMILES for [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(8-methoxy-2H-chromen-3-yl)methanone is COc1cccc2c1OCC(C(=O)N1C[C@H]3CNC[C@H]3C1)=C2.
What is the InChIKey of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(8-methoxy-2H-chromen-3-yl)methanone?
The InChIKey is ZIHSHHBVVZLNNZ-OKILXGFUSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-21-15-4-2-3-11-5-12(10-22-16(11)15)17(20)19-8-13-6-18-7-14(13)9-19/h2-5,13-14,18H,6-10H2,1H3/t13-,14+.
What are the key properties of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(8-methoxy-2H-chromen-3-yl)methanone?
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(8-methoxy-2H-chromen-3-yl)methanone has a molecular weight of 300.36 g/mol, XLogP of 1.15, 2 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]-(8-methoxy-2H-chromen-3-yl)methanone is sourced from PubChem (CID 120658310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).