[(3aR,4R,6aS)-4-[(5-methyl-2-pyridinyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(3-methyl-2-pyridinyl)methanone

C21H25N3O — CID 110098621

IUPAC[(3aR,4R,6aS)-4-[(5-methyl-2-pyridinyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(3-methyl-2-pyridinyl)methanone
SMILESCc1ccc(C[C@H]2CC[C@@H]3CN(C(=O)c4ncccc4C)C[C@H]23)nc1
InChIInChI=1S/C21H25N3O/c1-14-5-8-18(23-11-14)10-16-6-7-17-12-24(13-19(16)17)21(25)20-15(2)4-3-9-22-20/h3-5,8-9,11,16-17,19H,6-7,10,12-13H2,1-2H3/t16-,17-,19-/m1/s1
InChIKeyDPGGCUOMYGGGDF-ZHALLVOQSA-N
MW335.45 g/mol
LogP3.43
Rot. Bonds3

About [(3aR,4R,6aS)-4-[(5-methyl-2-pyridinyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(3-methyl-2-pyridinyl)methanone

[(3aR,4R,6aS)-4-[(5-methyl-2-pyridinyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(3-methyl-2-pyridinyl)methanone (PubChem CID 110098621) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is [(3aR,4R,6aS)-4-[(5-methyl-2-pyridinyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(3-methyl-2-pyridinyl)methanone.

Molecular Properties

Compound Name[(3aR,4R,6aS)-4-[(5-methyl-2-pyridinyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(3-methyl-2-pyridinyl)methanone
PubChem CID110098621
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name[(3aR,4R,6aS)-4-[(5-methyl-2-pyridinyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(3-methyl-2-pyridinyl)methanone
SMILESCc1ccc(C[C@H]2CC[C@@H]3CN(C(=O)c4ncccc4C)C[C@H]23)nc1
InChIInChI=1S/C21H25N3O/c1-14-5-8-18(23-11-14)10-16-6-7-17-12-24(13-19(16)17)21(25)20-15(2)4-3-9-22-20/h3-5,8-9,11,16-17,19H,6-7,10,12-13H2,1-2H3/t16-,17-,19-/m1/s1
InChIKeyDPGGCUOMYGGGDF-ZHALLVOQSA-N
XLogP3.43
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6aS)-4-[(5-methyl-2-pyridinyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(3-methyl-2-pyridinyl)methanone?
The IUPAC name of [(3aR,4R,6aS)-4-[(5-methyl-2-pyridinyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(3-methyl-2-pyridinyl)methanone (CID 110098621) is [(3aR,4R,6aS)-4-[(5-methyl-2-pyridinyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(3-methyl-2-pyridinyl)methanone.
What is the SMILES notation for [(3aR,4R,6aS)-4-[(5-methyl-2-pyridinyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(3-methyl-2-pyridinyl)methanone?
The canonical SMILES for [(3aR,4R,6aS)-4-[(5-methyl-2-pyridinyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(3-methyl-2-pyridinyl)methanone is Cc1ccc(C[C@H]2CC[C@@H]3CN(C(=O)c4ncccc4C)C[C@H]23)nc1.
What is the InChIKey of [(3aR,4R,6aS)-4-[(5-methyl-2-pyridinyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(3-methyl-2-pyridinyl)methanone?
The InChIKey is DPGGCUOMYGGGDF-ZHALLVOQSA-N. The full InChI is InChI=1S/C21H25N3O/c1-14-5-8-18(23-11-14)10-16-6-7-17-12-24(13-19(16)17)21(25)20-15(2)4-3-9-22-20/h3-5,8-9,11,16-17,19H,6-7,10,12-13H2,1-2H3/t16-,17-,19-/m1/s1.
What are the key properties of [(3aR,4R,6aS)-4-[(5-methyl-2-pyridinyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(3-methyl-2-pyridinyl)methanone?
[(3aR,4R,6aS)-4-[(5-methyl-2-pyridinyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(3-methyl-2-pyridinyl)methanone has a molecular weight of 335.45 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6aS)-4-[(5-methyl-2-pyridinyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(3-methyl-2-pyridinyl)methanone is sourced from PubChem (CID 110098621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).