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

C20H28N4O2 — CID 124790842

IUPAC4-[[(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
SMILESCO[C@@H]1CCN(Cc2c(C)noc2C)[C@H]2CN(Cc3ccncc3)C[C@@H]12
InChIInChI=1S/C20H28N4O2/c1-14-17(15(2)26-22-14)12-24-9-6-20(25-3)18-11-23(13-19(18)24)10-16-4-7-21-8-5-16/h4-5,7-8,18-20H,6,9-13H2,1-3H3/t18-,19+,20-/m1/s1
InChIKeyNPWDHICXGNLPMA-HSALFYBXSA-N
MW356.47 g/mol
LogP2.41
Rot. Bonds5

About 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

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 (PubChem CID 124790842) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID124790842
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name4-[[(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
SMILESCO[C@@H]1CCN(Cc2c(C)noc2C)[C@H]2CN(Cc3ccncc3)C[C@@H]12
InChIInChI=1S/C20H28N4O2/c1-14-17(15(2)26-22-14)12-24-9-6-20(25-3)18-11-23(13-19(18)24)10-16-4-7-21-8-5-16/h4-5,7-8,18-20H,6,9-13H2,1-3H3/t18-,19+,20-/m1/s1
InChIKeyNPWDHICXGNLPMA-HSALFYBXSA-N
XLogP2.41
TPSA54.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
(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
(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
[(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
4-[[(2R,3R)-2-benzyl-3-methoxypyrrolidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 124789164
(4aS,7R,7aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365603
4-[(1-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)methyl]-3,5-dimethyl-1,2-oxazole
CID 75461514
(1S,6S,9R)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane
CID 98812267
[(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@@H]1CCN(Cc2c(C)noc2C)[C@H]2CN(Cc3ccncc3)C[C@@H]12.
What is the InChIKey of 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?
The InChIKey is NPWDHICXGNLPMA-HSALFYBXSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-14-17(15(2)26-22-14)12-24-9-6-20(25-3)18-11-23(13-19(18)24)10-16-4-7-21-8-5-16/h4-5,7-8,18-20H,6,9-13H2,1-3H3/t18-,19+,20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 356.47 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124790842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).