[(4R,4aR,7aR)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3,4-difluorophenyl)methanone

C18H24F2N2O3 — CID 133144282

IUPAC[(4R,4aR,7aR)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3,4-difluorophenyl)methanone
SMILESCOCCN1C[C@H]2[C@H](OC)CCN(C(=O)c3ccc(F)c(F)c3)[C@H]2C1
InChIInChI=1S/C18H24F2N2O3/c1-24-8-7-21-10-13-16(11-21)22(6-5-17(13)25-2)18(23)12-3-4-14(19)15(20)9-12/h3-4,9,13,16-17H,5-8,10-11H2,1-2H3/t13-,16+,17-/m1/s1
InChIKeyWUDYTDKWFZREAW-XOKHGSTOSA-N
MW354.40 g/mol
LogP1.77
Rot. Bonds5

About [(4R,4aR,7aR)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3,4-difluorophenyl)methanone

[(4R,4aR,7aR)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3,4-difluorophenyl)methanone (PubChem CID 133144282) has the molecular formula C18H24F2N2O3 and a molecular weight of 354.40 g/mol. Its IUPAC name is [(4R,4aR,7aR)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3,4-difluorophenyl)methanone.

Molecular Properties

Compound Name[(4R,4aR,7aR)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3,4-difluorophenyl)methanone
PubChem CID133144282
Molecular FormulaC18H24F2N2O3
Molecular Weight354.40 g/mol
Exact Mass354.18
IUPAC Name[(4R,4aR,7aR)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3,4-difluorophenyl)methanone
SMILESCOCCN1C[C@H]2[C@H](OC)CCN(C(=O)c3ccc(F)c(F)c3)[C@H]2C1
InChIInChI=1S/C18H24F2N2O3/c1-24-8-7-21-10-13-16(11-21)22(6-5-17(13)25-2)18(23)12-3-4-14(19)15(20)9-12/h3-4,9,13,16-17H,5-8,10-11H2,1-2H3/t13-,16+,17-/m1/s1
InChIKeyWUDYTDKWFZREAW-XOKHGSTOSA-N
XLogP1.77
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4R,4aR,7aR)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3,4-difluorophenyl)methanone with MolForge

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Related Compounds

[(4S,4aR,7aR)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 133142797
[(4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(4-methyl-2-pyridinyl)methanone
CID 97423266
[(4R,4aR,7aR)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 133136214
1-[(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-3-phenylpropan-1-one
CID 97420773
[(4R,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(4-methoxyphenyl)methanone
CID 97420751
[(4S,4aR,7aR)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone
CID 133137508
[(4aR,7aS)-1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3,4-difluorophenyl)methanone
CID 70781204
[(4R,4aR,7aR)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3-methoxyphenyl)methanone
CID 133144945
[(4R,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3-methoxyphenyl)methanone
CID 97420788
[(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3-fluorophenyl)methanone;2,2,2-trifluoroacetic acid
CID 155824478
[(4R,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2-fluorophenyl)methanone
CID 97420786
[(4R,4aR,7aR)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(4-fluorophenyl)methanone
CID 124790164

Frequently Asked Questions

What is the IUPAC name of [(4R,4aR,7aR)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3,4-difluorophenyl)methanone?
The IUPAC name of [(4R,4aR,7aR)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3,4-difluorophenyl)methanone (CID 133144282) is [(4R,4aR,7aR)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3,4-difluorophenyl)methanone.
What is the SMILES notation for [(4R,4aR,7aR)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3,4-difluorophenyl)methanone?
The canonical SMILES for [(4R,4aR,7aR)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3,4-difluorophenyl)methanone is COCCN1C[C@H]2[C@H](OC)CCN(C(=O)c3ccc(F)c(F)c3)[C@H]2C1.
What is the InChIKey of [(4R,4aR,7aR)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3,4-difluorophenyl)methanone?
The InChIKey is WUDYTDKWFZREAW-XOKHGSTOSA-N. The full InChI is InChI=1S/C18H24F2N2O3/c1-24-8-7-21-10-13-16(11-21)22(6-5-17(13)25-2)18(23)12-3-4-14(19)15(20)9-12/h3-4,9,13,16-17H,5-8,10-11H2,1-2H3/t13-,16+,17-/m1/s1.
What are the key properties of [(4R,4aR,7aR)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3,4-difluorophenyl)methanone?
[(4R,4aR,7aR)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3,4-difluorophenyl)methanone has a molecular weight of 354.40 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aR,7aR)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3,4-difluorophenyl)methanone is sourced from PubChem (CID 133144282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).