[(3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone

C16H23N3O2 — CID 110126449

IUPAC[(3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
SMILESCOC1C[C@@H]2CN(C(=O)c3n[nH]c4c3CCCC4)C[C@@H]2C1
InChIInChI=1S/C16H23N3O2/c1-21-12-6-10-8-19(9-11(10)7-12)16(20)15-13-4-2-3-5-14(13)17-18-15/h10-12H,2-9H2,1H3,(H,17,18)/t10-,11+,12?
InChIKeyXLILDBYXAJFEPB-FOSCPWQOSA-N
MW289.38 g/mol
LogP1.79
Rot. Bonds2

About [(3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone

[(3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone (PubChem CID 110126449) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is [(3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone.

Molecular Properties

Compound Name[(3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
PubChem CID110126449
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name[(3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
SMILESCOC1C[C@@H]2CN(C(=O)c3n[nH]c4c3CCCC4)C[C@@H]2C1
InChIInChI=1S/C16H23N3O2/c1-21-12-6-10-8-19(9-11(10)7-12)16(20)15-13-4-2-3-5-14(13)17-18-15/h10-12H,2-9H2,1H3,(H,17,18)/t10-,11+,12?
InChIKeyXLILDBYXAJFEPB-FOSCPWQOSA-N
XLogP1.79
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone?
The IUPAC name of [(3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone (CID 110126449) is [(3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone.
What is the SMILES notation for [(3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone?
The canonical SMILES for [(3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone is COC1C[C@@H]2CN(C(=O)c3n[nH]c4c3CCCC4)C[C@@H]2C1.
What is the InChIKey of [(3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone?
The InChIKey is XLILDBYXAJFEPB-FOSCPWQOSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-21-12-6-10-8-19(9-11(10)7-12)16(20)15-13-4-2-3-5-14(13)17-18-15/h10-12H,2-9H2,1H3,(H,17,18)/t10-,11+,12?.
What are the key properties of [(3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone?
[(3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone has a molecular weight of 289.38 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone is sourced from PubChem (CID 110126449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).