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

C40H48N8O8 — CID 158875242

IUPAC(7R)-7-(hydroxymethyl)-2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;(7S)-7-(hydroxymethyl)-2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESCOc1ccc(OC2CCN(c3nc4c(cc3C)C(=O)N[C@@H]4CO)CC2)cn1.COc1ccc(OC2CCN(c3nc4c(cc3C)C(=O)N[C@H]4CO)CC2)cn1
InChIInChI=1S/2C20H24N4O4/c2*1-12-9-15-18(16(11-25)22-20(15)26)23-19(12)24-7-5-13(6-8-24)28-14-3-4-17(27-2)21-10-14/h2*3-4,9-10,13,16,25H,5-8,11H2,1-2H3,(H,22,26)/t2*16-/m10/s1
InChIKeyJCIUEQWREQZZSU-RRHAQCGESA-N
MW768.87 g/mol
LogP3.24
Rot. Bonds10

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

(7R)-7-(hydroxymethyl)-2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;(7S)-7-(hydroxymethyl)-2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (PubChem CID 158875242) has the molecular formula C40H48N8O8 and a molecular weight of 768.87 g/mol. Its IUPAC name is (7R)-7-(hydroxymethyl)-2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;(7S)-7-(hydroxymethyl)-2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name(7R)-7-(hydroxymethyl)-2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;(7S)-7-(hydroxymethyl)-2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
PubChem CID158875242
Molecular FormulaC40H48N8O8
Molecular Weight768.87 g/mol
Exact Mass768.36
IUPAC Name(7R)-7-(hydroxymethyl)-2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;(7S)-7-(hydroxymethyl)-2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESCOc1ccc(OC2CCN(c3nc4c(cc3C)C(=O)N[C@@H]4CO)CC2)cn1.COc1ccc(OC2CCN(c3nc4c(cc3C)C(=O)N[C@H]4CO)CC2)cn1
InChIInChI=1S/2C20H24N4O4/c2*1-12-9-15-18(16(11-25)22-20(15)26)23-19(12)24-7-5-13(6-8-24)28-14-3-4-17(27-2)21-10-14/h2*3-4,9-10,13,16,25H,5-8,11H2,1-2H3,(H,22,26)/t2*16-/m10/s1
InChIKeyJCIUEQWREQZZSU-RRHAQCGESA-N
XLogP3.24
TPSA193.62 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.87
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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

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Related Compounds

(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
[2-[6-[[4-(Hydroxymethyl)-7-methyl-3-(pyridin-2-ylamino)furo[2,3-c]pyridin-2-yl]amino]hexylamino]-7-methyl-3-(pyridin-2-ylamino)furo[2,3-c]pyridin-4-yl]methanol
CID 70677107
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
US9822124, Example 9
CID 118644401
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-[4-(6-Methoxypyridin-3-yl)oxypiperidin-1-yl]-3-(trifluoromethyl)-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 129277426
2-[(3R,4R)-4-(5,7-dihydrofuro[3,4-b]pyridin-3-yloxy)-3-fluoropiperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 129277432
3-Methyl-2-[4-[6-(trifluoromethyl)pyridin-3-yl]oxypiperidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 129277475
2-[(3S,4R)-3-fluoro-4-pyridin-3-yloxypiperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 129277498

Frequently Asked Questions

What is the IUPAC name of (7R)-7-(hydroxymethyl)-2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;(7S)-7-(hydroxymethyl)-2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of (7R)-7-(hydroxymethyl)-2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;(7S)-7-(hydroxymethyl)-2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (CID 158875242) is (7R)-7-(hydroxymethyl)-2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;(7S)-7-(hydroxymethyl)-2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for (7R)-7-(hydroxymethyl)-2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;(7S)-7-(hydroxymethyl)-2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for (7R)-7-(hydroxymethyl)-2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;(7S)-7-(hydroxymethyl)-2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is COc1ccc(OC2CCN(c3nc4c(cc3C)C(=O)N[C@@H]4CO)CC2)cn1.COc1ccc(OC2CCN(c3nc4c(cc3C)C(=O)N[C@H]4CO)CC2)cn1.
What is the InChIKey of (7R)-7-(hydroxymethyl)-2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;(7S)-7-(hydroxymethyl)-2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The InChIKey is JCIUEQWREQZZSU-RRHAQCGESA-N. The full InChI is InChI=1S/2C20H24N4O4/c2*1-12-9-15-18(16(11-25)22-20(15)26)23-19(12)24-7-5-13(6-8-24)28-14-3-4-17(27-2)21-10-14/h2*3-4,9-10,13,16,25H,5-8,11H2,1-2H3,(H,22,26)/t2*16-/m10/s1.
What are the key properties of (7R)-7-(hydroxymethyl)-2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;(7S)-7-(hydroxymethyl)-2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
(7R)-7-(hydroxymethyl)-2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;(7S)-7-(hydroxymethyl)-2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one has a molecular weight of 768.87 g/mol, XLogP of 3.24, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-(hydroxymethyl)-2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;(7S)-7-(hydroxymethyl)-2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 158875242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).