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

C17H28N4O2 — CID 97421635

IUPAC[(4S,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone
SMILESCCN1C[C@@H]2[C@@H](OC)CCN(C(=O)c3cc(C)nn3CC)[C@@H]2C1
InChIInChI=1S/C17H28N4O2/c1-5-19-10-13-15(11-19)20(8-7-16(13)23-4)17(22)14-9-12(3)18-21(14)6-2/h9,13,15-16H,5-8,10-11H2,1-4H3/t13-,15+,16-/m0/s1
InChIKeyFSVTWJIQLVSBTI-IMJJTQAJSA-N
MW320.44 g/mol
LogP1.39
Rot. Bonds4

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

[(4S,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone (PubChem CID 97421635) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is [(4S,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(4S,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone
PubChem CID97421635
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name[(4S,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone
SMILESCCN1C[C@@H]2[C@@H](OC)CCN(C(=O)c3cc(C)nn3CC)[C@@H]2C1
InChIInChI=1S/C17H28N4O2/c1-5-19-10-13-15(11-19)20(8-7-16(13)23-4)17(22)14-9-12(3)18-21(14)6-2/h9,13,15-16H,5-8,10-11H2,1-4H3/t13-,15+,16-/m0/s1
InChIKeyFSVTWJIQLVSBTI-IMJJTQAJSA-N
XLogP1.39
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of [(4S,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone?
The IUPAC name of [(4S,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone (CID 97421635) is [(4S,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [(4S,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone?
The canonical SMILES for [(4S,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone is CCN1C[C@@H]2[C@@H](OC)CCN(C(=O)c3cc(C)nn3CC)[C@@H]2C1.
What is the InChIKey of [(4S,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone?
The InChIKey is FSVTWJIQLVSBTI-IMJJTQAJSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-5-19-10-13-15(11-19)20(8-7-16(13)23-4)17(22)14-9-12(3)18-21(14)6-2/h9,13,15-16H,5-8,10-11H2,1-4H3/t13-,15+,16-/m0/s1.
What are the key properties of [(4S,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone?
[(4S,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone has a molecular weight of 320.44 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 97421635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).