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

C20H31N3O2 — CID 97475406

IUPAC(4R,4aS,7aS)-4-methoxy-1-(oxan-4-ylmethyl)-6-(pyridin-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
SMILESCO[C@@H]1CCN(CC2CCOCC2)[C@@H]2CN(Cc3ccncc3)C[C@@H]21
InChIInChI=1S/C20H31N3O2/c1-24-20-4-9-23(13-17-5-10-25-11-6-17)19-15-22(14-18(19)20)12-16-2-7-21-8-3-16/h2-3,7-8,17-20H,4-6,9-15H2,1H3/t18-,19+,20+/m0/s1
InChIKeyVAQROJYIOVDBSQ-XUVXKRRUSA-N
MW345.49 g/mol
LogP2.03
Rot. Bonds5

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

(4R,4aS,7aS)-4-methoxy-1-(oxan-4-ylmethyl)-6-(pyridin-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine (PubChem CID 97475406) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is (4R,4aS,7aS)-4-methoxy-1-(oxan-4-ylmethyl)-6-(pyridin-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4R,4aS,7aS)-4-methoxy-1-(oxan-4-ylmethyl)-6-(pyridin-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
PubChem CID97475406
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name(4R,4aS,7aS)-4-methoxy-1-(oxan-4-ylmethyl)-6-(pyridin-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
SMILESCO[C@@H]1CCN(CC2CCOCC2)[C@@H]2CN(Cc3ccncc3)C[C@@H]21
InChIInChI=1S/C20H31N3O2/c1-24-20-4-9-23(13-17-5-10-25-11-6-17)19-15-22(14-18(19)20)12-16-2-7-21-8-3-16/h2-3,7-8,17-20H,4-6,9-15H2,1H3/t18-,19+,20+/m0/s1
InChIKeyVAQROJYIOVDBSQ-XUVXKRRUSA-N
XLogP2.03
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

(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
4-[[(4R,4aR,7aR)-4-methoxy-6-(pyridin-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 124790842
[(4R,4aR,7aR)-4-methoxy-6-(pyridin-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-cyclopropylmethanone
CID 124793774
[(4R,4aS,7aS)-4-methoxy-6-(pyridin-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-cyclopropylmethanone
CID 97420818
[(4R,4aS,7aS)-4-methoxy-6-(pyridin-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrrolidin-1-ylmethanone
CID 97420821
(4S,4aS,7aS)-4-methoxy-6-(pyridin-4-ylmethyl)-1-(thiophen-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;tris(2,2,2-trifluoroacetic acid)
CID 155837532
(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)-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-(pyridin-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-thiophen-2-ylmethanone
CID 124789590
[(4S,4aS,7aS)-4-methoxy-6-(pyridin-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-cyclopropylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155837778
[(4R,4aR,7aR)-4-methoxy-6-(pyridin-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-thiophen-3-ylmethanone
CID 124789933
(3aS,6aR)-1-(oxan-4-ylmethyl)-4-(pyridin-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 155826689

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7aS)-4-methoxy-1-(oxan-4-ylmethyl)-6-(pyridin-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The IUPAC name of (4R,4aS,7aS)-4-methoxy-1-(oxan-4-ylmethyl)-6-(pyridin-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine (CID 97475406) is (4R,4aS,7aS)-4-methoxy-1-(oxan-4-ylmethyl)-6-(pyridin-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4R,4aS,7aS)-4-methoxy-1-(oxan-4-ylmethyl)-6-(pyridin-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The canonical SMILES for (4R,4aS,7aS)-4-methoxy-1-(oxan-4-ylmethyl)-6-(pyridin-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine is CO[C@@H]1CCN(CC2CCOCC2)[C@@H]2CN(Cc3ccncc3)C[C@@H]21.
What is the InChIKey of (4R,4aS,7aS)-4-methoxy-1-(oxan-4-ylmethyl)-6-(pyridin-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The InChIKey is VAQROJYIOVDBSQ-XUVXKRRUSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-24-20-4-9-23(13-17-5-10-25-11-6-17)19-15-22(14-18(19)20)12-16-2-7-21-8-3-16/h2-3,7-8,17-20H,4-6,9-15H2,1H3/t18-,19+,20+/m0/s1.
What are the key properties of (4R,4aS,7aS)-4-methoxy-1-(oxan-4-ylmethyl)-6-(pyridin-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
(4R,4aS,7aS)-4-methoxy-1-(oxan-4-ylmethyl)-6-(pyridin-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine has a molecular weight of 345.49 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7aS)-4-methoxy-1-(oxan-4-ylmethyl)-6-(pyridin-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine is sourced from PubChem (CID 97475406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).