(4R,4aS,7aS)-1-(furan-3-ylmethyl)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine

C16H26N2O3 — CID 97477513

IUPAC(4R,4aS,7aS)-1-(furan-3-ylmethyl)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
SMILESCOCCN1C[C@H]2[C@@H](C1)N(Cc1ccoc1)CC[C@H]2OC
InChIInChI=1S/C16H26N2O3/c1-19-8-6-17-10-14-15(11-17)18(5-3-16(14)20-2)9-13-4-7-21-12-13/h4,7,12,14-16H,3,5-6,8-11H2,1-2H3/t14-,15+,16+/m0/s1
InChIKeyPBOXMQFQZLQLBT-ARFHVFGLSA-N
MW294.39 g/mol
LogP1.45
Rot. Bonds6

About (4R,4aS,7aS)-1-(furan-3-ylmethyl)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine

(4R,4aS,7aS)-1-(furan-3-ylmethyl)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine (PubChem CID 97477513) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is (4R,4aS,7aS)-1-(furan-3-ylmethyl)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4R,4aS,7aS)-1-(furan-3-ylmethyl)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
PubChem CID97477513
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Name(4R,4aS,7aS)-1-(furan-3-ylmethyl)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
SMILESCOCCN1C[C@H]2[C@@H](C1)N(Cc1ccoc1)CC[C@H]2OC
InChIInChI=1S/C16H26N2O3/c1-19-8-6-17-10-14-15(11-17)18(5-3-16(14)20-2)9-13-4-7-21-12-13/h4,7,12,14-16H,3,5-6,8-11H2,1-2H3/t14-,15+,16+/m0/s1
InChIKeyPBOXMQFQZLQLBT-ARFHVFGLSA-N
XLogP1.45
TPSA38.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4R,4aS,7aS)-1-(furan-3-ylmethyl)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine with MolForge

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Related Compounds

(4R,4aR,7aR)-6-(cyclopropylmethyl)-1-(furan-3-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 124788912
(4R,4aR,7aR)-4-methoxy-6-(2-methoxyethyl)-1-[(5-methylfuran-2-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 133141033
(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(thiophen-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155825657
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,4aR,7aR)-4-methoxy-1-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 125187425
[(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]-(3,4-difluorophenyl)methanone
CID 133144282
(3aR,7aR)-2-(furan-3-ylmethyl)-5-(2-methoxyethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 97377626
(4S,4aS,7aS)-4-methoxy-1-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 97421684
(4R,4aR,7aR)-4-methoxy-6-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 124788487
[(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
(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

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7aS)-1-(furan-3-ylmethyl)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The IUPAC name of (4R,4aS,7aS)-1-(furan-3-ylmethyl)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine (CID 97477513) is (4R,4aS,7aS)-1-(furan-3-ylmethyl)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4R,4aS,7aS)-1-(furan-3-ylmethyl)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The canonical SMILES for (4R,4aS,7aS)-1-(furan-3-ylmethyl)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine is COCCN1C[C@H]2[C@@H](C1)N(Cc1ccoc1)CC[C@H]2OC.
What is the InChIKey of (4R,4aS,7aS)-1-(furan-3-ylmethyl)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The InChIKey is PBOXMQFQZLQLBT-ARFHVFGLSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-19-8-6-17-10-14-15(11-17)18(5-3-16(14)20-2)9-13-4-7-21-12-13/h4,7,12,14-16H,3,5-6,8-11H2,1-2H3/t14-,15+,16+/m0/s1.
What are the key properties of (4R,4aS,7aS)-1-(furan-3-ylmethyl)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
(4R,4aS,7aS)-1-(furan-3-ylmethyl)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine has a molecular weight of 294.39 g/mol, XLogP of 1.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7aS)-1-(furan-3-ylmethyl)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine is sourced from PubChem (CID 97477513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).