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

C20H24N4O3 — CID 129277719

IUPAC2-[(3R,4S)-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
InChIInChI=1S/C20H24N4O3/c1-12-8-15-16(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/h4-5,8-9,13,17H,6-7,10-11H2,1-3H3,(H,22,25)/t13-,17+/m1/s1
InChIKeyTXHJDMKUICTKRY-DYVFJYSZSA-N
MW368.44 g/mol
LogP2.33
Rot. Bonds4

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

2-[(3R,4S)-4-[(6-methoxy-3-pyridinyl)oxy]-3-methylpiperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (PubChem CID 129277719) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is 2-[(3R,4S)-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-[(3R,4S)-4-[(6-methoxy-3-pyridinyl)oxy]-3-methylpiperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
PubChem CID129277719
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name2-[(3R,4S)-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
InChIInChI=1S/C20H24N4O3/c1-12-8-15-16(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/h4-5,8-9,13,17H,6-7,10-11H2,1-3H3,(H,22,25)/t13-,17+/m1/s1
InChIKeyTXHJDMKUICTKRY-DYVFJYSZSA-N
XLogP2.33
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-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-[(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) is 2-[(3R,4S)-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-[(3R,4S)-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-[(3R,4S)-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.
What is the InChIKey of 2-[(3R,4S)-4-[(6-methoxy-3-pyridinyl)oxy]-3-methylpiperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The InChIKey is TXHJDMKUICTKRY-DYVFJYSZSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-12-8-15-16(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/h4-5,8-9,13,17H,6-7,10-11H2,1-3H3,(H,22,25)/t13-,17+/m1/s1.
What are the key properties of 2-[(3R,4S)-4-[(6-methoxy-3-pyridinyl)oxy]-3-methylpiperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
2-[(3R,4S)-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 368.44 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-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 129277719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).