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

C18H27N3O — CID 124788645

IUPAC(4R,4aR,7aR)-1-cyclobutyl-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
SMILESCO[C@@H]1CCN(C2CCC2)[C@H]2CN(Cc3cccnc3)C[C@@H]12
InChIInChI=1S/C18H27N3O/c1-22-18-7-9-21(15-5-2-6-15)17-13-20(12-16(17)18)11-14-4-3-8-19-10-14/h3-4,8,10,15-18H,2,5-7,9,11-13H2,1H3/t16-,17+,18-/m1/s1
InChIKeyDLDGENYHUJEZMN-FGTMMUONSA-N
MW301.43 g/mol
LogP2.16
Rot. Bonds4

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

(4R,4aR,7aR)-1-cyclobutyl-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine (PubChem CID 124788645) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is (4R,4aR,7aR)-1-cyclobutyl-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4R,4aR,7aR)-1-cyclobutyl-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
PubChem CID124788645
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name(4R,4aR,7aR)-1-cyclobutyl-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
SMILESCO[C@@H]1CCN(C2CCC2)[C@H]2CN(Cc3cccnc3)C[C@@H]12
InChIInChI=1S/C18H27N3O/c1-22-18-7-9-21(15-5-2-6-15)17-13-20(12-16(17)18)11-14-4-3-8-19-10-14/h3-4,8,10,15-18H,2,5-7,9,11-13H2,1H3/t16-,17+,18-/m1/s1
InChIKeyDLDGENYHUJEZMN-FGTMMUONSA-N
XLogP2.16
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

(4S,4aS,7aS)-1-cyclobutyl-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;tris(2,2,2-trifluoroacetic acid)
CID 155845345
(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)-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,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
1-[(4R,4aR,7aR)-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-ethoxyethanone
CID 133141405
4-[[(4S,4aS,7aS)-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 97421686
[(4S,4aS,7aS)-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(cyclopenten-1-yl)methanone
CID 97421704
1-[(4S,4aS,7aS)-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155841513
1-[(4S,4aS,7aS)-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid
CID 171694461
[(4R,4aS,7aS)-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 98895190
(4R,4aR,7aR)-4-methoxy-6-(pyridin-3-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 124790865
(4R,4aS,7aS)-1-ethylsulfonyl-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid
CID 171693170

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,7aR)-1-cyclobutyl-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The IUPAC name of (4R,4aR,7aR)-1-cyclobutyl-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine (CID 124788645) is (4R,4aR,7aR)-1-cyclobutyl-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4R,4aR,7aR)-1-cyclobutyl-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The canonical SMILES for (4R,4aR,7aR)-1-cyclobutyl-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine is CO[C@@H]1CCN(C2CCC2)[C@H]2CN(Cc3cccnc3)C[C@@H]12.
What is the InChIKey of (4R,4aR,7aR)-1-cyclobutyl-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The InChIKey is DLDGENYHUJEZMN-FGTMMUONSA-N. The full InChI is InChI=1S/C18H27N3O/c1-22-18-7-9-21(15-5-2-6-15)17-13-20(12-16(17)18)11-14-4-3-8-19-10-14/h3-4,8,10,15-18H,2,5-7,9,11-13H2,1H3/t16-,17+,18-/m1/s1.
What are the key properties of (4R,4aR,7aR)-1-cyclobutyl-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
(4R,4aR,7aR)-1-cyclobutyl-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine has a molecular weight of 301.43 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,7aR)-1-cyclobutyl-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine is sourced from PubChem (CID 124788645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).