[(4aS,7aS)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone

C15H23N3O2 — CID 167796514

IUPAC[(4aS,7aS)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone
SMILESCCc1noc(C)c1C(=O)N1CCC[C@H]2CN(C)C[C@H]21
InChIInChI=1S/C15H23N3O2/c1-4-12-14(10(2)20-16-12)15(19)18-7-5-6-11-8-17(3)9-13(11)18/h11,13H,4-9H2,1-3H3/t11-,13+/m0/s1
InChIKeyKVWDNSCOAUYZRY-WCQYABFASA-N
MW277.37 g/mol
LogP1.71
Rot. Bonds2

About [(4aS,7aS)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone

[(4aS,7aS)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone (PubChem CID 167796514) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is [(4aS,7aS)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[(4aS,7aS)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone
PubChem CID167796514
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name[(4aS,7aS)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone
SMILESCCc1noc(C)c1C(=O)N1CCC[C@H]2CN(C)C[C@H]21
InChIInChI=1S/C15H23N3O2/c1-4-12-14(10(2)20-16-12)15(19)18-7-5-6-11-8-17(3)9-13(11)18/h11,13H,4-9H2,1-3H3/t11-,13+/m0/s1
InChIKeyKVWDNSCOAUYZRY-WCQYABFASA-N
XLogP1.71
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4aS,7aS)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,7aS)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone?
The IUPAC name of [(4aS,7aS)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone (CID 167796514) is [(4aS,7aS)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for [(4aS,7aS)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for [(4aS,7aS)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone is CCc1noc(C)c1C(=O)N1CCC[C@H]2CN(C)C[C@H]21.
What is the InChIKey of [(4aS,7aS)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone?
The InChIKey is KVWDNSCOAUYZRY-WCQYABFASA-N. The full InChI is InChI=1S/C15H23N3O2/c1-4-12-14(10(2)20-16-12)15(19)18-7-5-6-11-8-17(3)9-13(11)18/h11,13H,4-9H2,1-3H3/t11-,13+/m0/s1.
What are the key properties of [(4aS,7aS)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone?
[(4aS,7aS)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone has a molecular weight of 277.37 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aS)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 167796514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).