[(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(5-methyl-2-pyridinyl)methanone

C20H25N3O3 — CID 97423196

IUPAC[(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(5-methyl-2-pyridinyl)methanone
SMILESCO[C@@H]1CCN(C(=O)c2ccc(C)cn2)[C@@H]2CN(Cc3ccco3)C[C@@H]21
InChIInChI=1S/C20H25N3O3/c1-14-5-6-17(21-10-14)20(24)23-8-7-19(25-2)16-12-22(13-18(16)23)11-15-4-3-9-26-15/h3-6,9-10,16,18-19H,7-8,11-13H2,1-2H3/t16-,18+,19+/m0/s1
InChIKeyFLQQECXYKNMHPE-QXAKKESOSA-N
MW355.44 g/mol
LogP2.34
Rot. Bonds4

About [(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(5-methyl-2-pyridinyl)methanone

[(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(5-methyl-2-pyridinyl)methanone (PubChem CID 97423196) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is [(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(5-methyl-2-pyridinyl)methanone.

Molecular Properties

Compound Name[(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(5-methyl-2-pyridinyl)methanone
PubChem CID97423196
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name[(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(5-methyl-2-pyridinyl)methanone
SMILESCO[C@@H]1CCN(C(=O)c2ccc(C)cn2)[C@@H]2CN(Cc3ccco3)C[C@@H]21
InChIInChI=1S/C20H25N3O3/c1-14-5-6-17(21-10-14)20(24)23-8-7-19(25-2)16-12-22(13-18(16)23)11-15-4-3-9-26-15/h3-6,9-10,16,18-19H,7-8,11-13H2,1-2H3/t16-,18+,19+/m0/s1
InChIKeyFLQQECXYKNMHPE-QXAKKESOSA-N
XLogP2.34
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(5-methyl-2-pyridinyl)methanone with MolForge

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Related Compounds

[(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155828594
[(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
1-[(4S,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-methylsulfonylethanone
CID 97421733
(4S,4aS,7aS)-1-(5-fluoropyrimidin-2-yl)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 97423278
[(4R,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrazin-2-ylmethanone
CID 97420744
[(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,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2-methylfuran-3-yl)methanone
CID 97420741
(4R,4aR,7aR)-1-(furan-2-ylmethyl)-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 124790645
(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-N,N-dimethyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-sulfonamide;2,2,2-trifluoroacetic acid
CID 155833838
(4S,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-1-(oxan-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155846872
[(4R,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrazin-2-ylmethanone
CID 97420782
[(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

Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(5-methyl-2-pyridinyl)methanone?
The IUPAC name of [(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(5-methyl-2-pyridinyl)methanone (CID 97423196) is [(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(5-methyl-2-pyridinyl)methanone.
What is the SMILES notation for [(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(5-methyl-2-pyridinyl)methanone?
The canonical SMILES for [(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(5-methyl-2-pyridinyl)methanone is CO[C@@H]1CCN(C(=O)c2ccc(C)cn2)[C@@H]2CN(Cc3ccco3)C[C@@H]21.
What is the InChIKey of [(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(5-methyl-2-pyridinyl)methanone?
The InChIKey is FLQQECXYKNMHPE-QXAKKESOSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-14-5-6-17(21-10-14)20(24)23-8-7-19(25-2)16-12-22(13-18(16)23)11-15-4-3-9-26-15/h3-6,9-10,16,18-19H,7-8,11-13H2,1-2H3/t16-,18+,19+/m0/s1.
What are the key properties of [(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(5-methyl-2-pyridinyl)methanone?
[(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(5-methyl-2-pyridinyl)methanone has a molecular weight of 355.44 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(5-methyl-2-pyridinyl)methanone is sourced from PubChem (CID 97423196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).