(4aR,6R,7aR)-6-[(6-ethoxy-3-pyridinyl)methyl-methylamino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one

C17H25N3O2 — CID 135093749

IUPAC(4aR,6R,7aR)-6-[(6-ethoxy-3-pyridinyl)methyl-methylamino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one
SMILESCCOc1ccc(CN(C)[C@H]2C[C@H]3CNC(=O)C[C@H]3C2)cn1
InChIInChI=1S/C17H25N3O2/c1-3-22-17-5-4-12(9-19-17)11-20(2)15-6-13-8-16(21)18-10-14(13)7-15/h4-5,9,13-15H,3,6-8,10-11H2,1-2H3,(H,18,21)/t13-,14+,15-/m1/s1
InChIKeyYYQSELXWLSWOHW-QLFBSQMISA-N
MW303.41 g/mol
LogP1.83
Rot. Bonds5

About (4aR,6R,7aR)-6-[(6-ethoxy-3-pyridinyl)methyl-methylamino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one

(4aR,6R,7aR)-6-[(6-ethoxy-3-pyridinyl)methyl-methylamino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one (PubChem CID 135093749) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is (4aR,6R,7aR)-6-[(6-ethoxy-3-pyridinyl)methyl-methylamino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one.

Molecular Properties

Compound Name(4aR,6R,7aR)-6-[(6-ethoxy-3-pyridinyl)methyl-methylamino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one
PubChem CID135093749
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name(4aR,6R,7aR)-6-[(6-ethoxy-3-pyridinyl)methyl-methylamino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one
SMILESCCOc1ccc(CN(C)[C@H]2C[C@H]3CNC(=O)C[C@H]3C2)cn1
InChIInChI=1S/C17H25N3O2/c1-3-22-17-5-4-12(9-19-17)11-20(2)15-6-13-8-16(21)18-10-14(13)7-15/h4-5,9,13-15H,3,6-8,10-11H2,1-2H3,(H,18,21)/t13-,14+,15-/m1/s1
InChIKeyYYQSELXWLSWOHW-QLFBSQMISA-N
XLogP1.83
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aR,6R,7aR)-6-[(6-ethoxy-3-pyridinyl)methyl-methylamino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6R,7aR)-6-[(6-ethoxy-3-pyridinyl)methyl-methylamino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one?
The IUPAC name of (4aR,6R,7aR)-6-[(6-ethoxy-3-pyridinyl)methyl-methylamino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one (CID 135093749) is (4aR,6R,7aR)-6-[(6-ethoxy-3-pyridinyl)methyl-methylamino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one.
What is the SMILES notation for (4aR,6R,7aR)-6-[(6-ethoxy-3-pyridinyl)methyl-methylamino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one?
The canonical SMILES for (4aR,6R,7aR)-6-[(6-ethoxy-3-pyridinyl)methyl-methylamino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one is CCOc1ccc(CN(C)[C@H]2C[C@H]3CNC(=O)C[C@H]3C2)cn1.
What is the InChIKey of (4aR,6R,7aR)-6-[(6-ethoxy-3-pyridinyl)methyl-methylamino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one?
The InChIKey is YYQSELXWLSWOHW-QLFBSQMISA-N. The full InChI is InChI=1S/C17H25N3O2/c1-3-22-17-5-4-12(9-19-17)11-20(2)15-6-13-8-16(21)18-10-14(13)7-15/h4-5,9,13-15H,3,6-8,10-11H2,1-2H3,(H,18,21)/t13-,14+,15-/m1/s1.
What are the key properties of (4aR,6R,7aR)-6-[(6-ethoxy-3-pyridinyl)methyl-methylamino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one?
(4aR,6R,7aR)-6-[(6-ethoxy-3-pyridinyl)methyl-methylamino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one has a molecular weight of 303.41 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,7aR)-6-[(6-ethoxy-3-pyridinyl)methyl-methylamino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one is sourced from PubChem (CID 135093749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).