2-[(3S,4S)-4-[(6-methoxy-3-pyridinyl)oxy]-3-methylpiperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-[(3R,4R)-4-[(6-methoxy-3-pyridinyl)oxy]-3-methylpiperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

C40H48N8O6 — CID 160673771

IUPAC2-[(3S,4S)-4-[(6-methoxy-3-pyridinyl)oxy]-3-methylpiperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-[(3R,4R)-4-[(6-methoxy-3-pyridinyl)oxy]-3-methylpiperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESCOc1ccc(O[C@@H]2CCN(c3nc4c(cc3C)C(=O)NC4)C[C@H]2C)cn1.COc1ccc(O[C@H]2CCN(c3nc4c(cc3C)C(=O)NC4)C[C@@H]2C)cn1
InChIInChI=1S/2C20H24N4O3/c2*1-12-8-15-16(10-22-20(15)25)23-19(12)24-7-6-17(13(2)11-24)27-14-4-5-18(26-3)21-9-14/h2*4-5,8-9,13,17H,6-7,10-11H2,1-3H3,(H,22,25)/t2*13-,17-/m10/s1
InChIKeyRNGQKHGMITZXPE-PUUQBHSASA-N
MW736.87 g/mol
LogP4.66
Rot. Bonds8

About 2-[(3S,4S)-4-[(6-methoxy-3-pyridinyl)oxy]-3-methylpiperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-[(3R,4R)-4-[(6-methoxy-3-pyridinyl)oxy]-3-methylpiperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

2-[(3S,4S)-4-[(6-methoxy-3-pyridinyl)oxy]-3-methylpiperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-[(3R,4R)-4-[(6-methoxy-3-pyridinyl)oxy]-3-methylpiperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (PubChem CID 160673771) has the molecular formula C40H48N8O6 and a molecular weight of 736.87 g/mol. Its IUPAC name is 2-[(3S,4S)-4-[(6-methoxy-3-pyridinyl)oxy]-3-methylpiperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-[(3R,4R)-4-[(6-methoxy-3-pyridinyl)oxy]-3-methylpiperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name2-[(3S,4S)-4-[(6-methoxy-3-pyridinyl)oxy]-3-methylpiperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-[(3R,4R)-4-[(6-methoxy-3-pyridinyl)oxy]-3-methylpiperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
PubChem CID160673771
Molecular FormulaC40H48N8O6
Molecular Weight736.87 g/mol
Exact Mass736.37
IUPAC Name2-[(3S,4S)-4-[(6-methoxy-3-pyridinyl)oxy]-3-methylpiperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-[(3R,4R)-4-[(6-methoxy-3-pyridinyl)oxy]-3-methylpiperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESCOc1ccc(O[C@@H]2CCN(c3nc4c(cc3C)C(=O)NC4)C[C@H]2C)cn1.COc1ccc(O[C@H]2CCN(c3nc4c(cc3C)C(=O)NC4)C[C@@H]2C)cn1
InChIInChI=1S/2C20H24N4O3/c2*1-12-8-15-16(10-22-20(15)25)23-19(12)24-7-6-17(13(2)11-24)27-14-4-5-18(26-3)21-9-14/h2*4-5,8-9,13,17H,6-7,10-11H2,1-3H3,(H,22,25)/t2*13-,17-/m10/s1
InChIKeyRNGQKHGMITZXPE-PUUQBHSASA-N
XLogP4.66
TPSA153.16 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.87
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-[(3S,4S)-4-[(6-methoxy-3-pyridinyl)oxy]-3-methylpiperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-[(3R,4R)-4-[(6-methoxy-3-pyridinyl)oxy]-3-methylpiperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one with MolForge

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Related Compounds

2-(2-methyl-4-pyridinyl)-N-(2-morpholin-4-yl-5-piperidin-1-yl-[1,3]oxazolo[4,5-b]pyridin-6-yl)-1,3-oxazole-4-carboxamide
CID 118224356
(7R)-2-[4-[(6-ethoxy-3-pyridinyl)oxy]piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 129277962
(7R)-2-[(3R,4R)-3-fluoro-4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 129278406
trans-N-(4-{2-[4-(2,3-Dihydro-furo[3,2-c]pyridin-4-yl)-piperazin-1-yl]-ethyl}-cyclohexyl)-6-morpholin-4-yl-nicotinamide
CID 54771737
2-[(3R,4S)-4-[(6-methoxy-3-pyridinyl)oxy]-3-methylpiperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 129277719
4-Methyl-5-[3-methyl-7-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]imidazo[4,5-b]pyridin-5-yl]oxypyridine-2-carbonitrile
CID 138571643
US9822124, Example 5
CID 118644435
7-[[5-[(3S)-3-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-pyridinyl]amino]-4-(8-methoxyimidazo[1,2-a]pyridin-3-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one
CID 156163936
7-[[5-[(2S)-2-(2-hydroxypropan-2-yl)morpholin-4-yl]-2-pyridinyl]amino]-4-(8-methoxyimidazo[1,2-a]pyridin-3-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one
CID 156478589
(2-Methyl-3-pyridinyl)-[4-(1-pyrimidin-5-ylpyrrolo[2,3-b]pyridin-5-yl)oxypiperidin-1-yl]methanone
CID 134811086
[6-[(3S)-3-methylpiperazin-1-yl]-3-pyridinyl]-(4-pyridin-3-yloxypiperidin-1-yl)methanone
CID 95192500
11-[[5-(2-Fluoroethoxy)-2-pyridinyl]amino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one
CID 118262827

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-[(6-methoxy-3-pyridinyl)oxy]-3-methylpiperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-[(3R,4R)-4-[(6-methoxy-3-pyridinyl)oxy]-3-methylpiperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 2-[(3S,4S)-4-[(6-methoxy-3-pyridinyl)oxy]-3-methylpiperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-[(3R,4R)-4-[(6-methoxy-3-pyridinyl)oxy]-3-methylpiperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (CID 160673771) is 2-[(3S,4S)-4-[(6-methoxy-3-pyridinyl)oxy]-3-methylpiperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-[(3R,4R)-4-[(6-methoxy-3-pyridinyl)oxy]-3-methylpiperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 2-[(3S,4S)-4-[(6-methoxy-3-pyridinyl)oxy]-3-methylpiperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-[(3R,4R)-4-[(6-methoxy-3-pyridinyl)oxy]-3-methylpiperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 2-[(3S,4S)-4-[(6-methoxy-3-pyridinyl)oxy]-3-methylpiperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-[(3R,4R)-4-[(6-methoxy-3-pyridinyl)oxy]-3-methylpiperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is COc1ccc(O[C@@H]2CCN(c3nc4c(cc3C)C(=O)NC4)C[C@H]2C)cn1.COc1ccc(O[C@H]2CCN(c3nc4c(cc3C)C(=O)NC4)C[C@@H]2C)cn1.
What is the InChIKey of 2-[(3S,4S)-4-[(6-methoxy-3-pyridinyl)oxy]-3-methylpiperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-[(3R,4R)-4-[(6-methoxy-3-pyridinyl)oxy]-3-methylpiperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The InChIKey is RNGQKHGMITZXPE-PUUQBHSASA-N. The full InChI is InChI=1S/2C20H24N4O3/c2*1-12-8-15-16(10-22-20(15)25)23-19(12)24-7-6-17(13(2)11-24)27-14-4-5-18(26-3)21-9-14/h2*4-5,8-9,13,17H,6-7,10-11H2,1-3H3,(H,22,25)/t2*13-,17-/m10/s1.
What are the key properties of 2-[(3S,4S)-4-[(6-methoxy-3-pyridinyl)oxy]-3-methylpiperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-[(3R,4R)-4-[(6-methoxy-3-pyridinyl)oxy]-3-methylpiperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
2-[(3S,4S)-4-[(6-methoxy-3-pyridinyl)oxy]-3-methylpiperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-[(3R,4R)-4-[(6-methoxy-3-pyridinyl)oxy]-3-methylpiperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one has a molecular weight of 736.87 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-4-[(6-methoxy-3-pyridinyl)oxy]-3-methylpiperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-[(3R,4R)-4-[(6-methoxy-3-pyridinyl)oxy]-3-methylpiperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 160673771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).