(7S)-2-[4-(2,3-dihydro-1-benzofuran-6-yloxy)piperidin-1-yl]-3-ethyl-7-(hydroxymethyl)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one

C24H29N3O4 — CID 129277480

IUPAC(7S)-2-[4-(2,3-dihydro-1-benzofuran-6-yloxy)piperidin-1-yl]-3-ethyl-7-(hydroxymethyl)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCCc1cc2c(nc1N1CCC(Oc3ccc4c(c3)OCC4)CC1)[C@@H](CO)N(C)C2=O
InChIInChI=1S/C24H29N3O4/c1-3-15-12-19-22(20(14-28)26(2)24(19)29)25-23(15)27-9-6-17(7-10-27)31-18-5-4-16-8-11-30-21(16)13-18/h4-5,12-13,17,20,28H,3,6-11,14H2,1-2H3/t20-/m1/s1
InChIKeySYKUGJPBFLFGAX-HXUWFJFHSA-N
MW423.51 g/mol
LogP2.75
Rot. Bonds5

About (7S)-2-[4-(2,3-dihydro-1-benzofuran-6-yloxy)piperidin-1-yl]-3-ethyl-7-(hydroxymethyl)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one

(7S)-2-[4-(2,3-dihydro-1-benzofuran-6-yloxy)piperidin-1-yl]-3-ethyl-7-(hydroxymethyl)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 129277480) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is (7S)-2-[4-(2,3-dihydro-1-benzofuran-6-yloxy)piperidin-1-yl]-3-ethyl-7-(hydroxymethyl)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name(7S)-2-[4-(2,3-dihydro-1-benzofuran-6-yloxy)piperidin-1-yl]-3-ethyl-7-(hydroxymethyl)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID129277480
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name(7S)-2-[4-(2,3-dihydro-1-benzofuran-6-yloxy)piperidin-1-yl]-3-ethyl-7-(hydroxymethyl)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCCc1cc2c(nc1N1CCC(Oc3ccc4c(c3)OCC4)CC1)[C@@H](CO)N(C)C2=O
InChIInChI=1S/C24H29N3O4/c1-3-15-12-19-22(20(14-28)26(2)24(19)29)25-23(15)27-9-6-17(7-10-27)31-18-5-4-16-8-11-30-21(16)13-18/h4-5,12-13,17,20,28H,3,6-11,14H2,1-2H3/t20-/m1/s1
InChIKeySYKUGJPBFLFGAX-HXUWFJFHSA-N
XLogP2.75
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (7S)-2-[4-(2,3-dihydro-1-benzofuran-6-yloxy)piperidin-1-yl]-3-ethyl-7-(hydroxymethyl)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one with MolForge

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Related Compounds

2-[4-(3,4-dihydro-1H-isochromen-7-yloxy)piperidin-1-yl]-3-ethyl-7-(hydroxymethyl)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 129277682
7-(hydroxymethyl)-3,6-dimethyl-2-(4-phenoxypiperidin-1-yl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 129277923
2-[4-(1,3-dihydro-2-benzofuran-5-yloxy)piperidin-1-yl]-6-(2-hydroxyethyl)-7-(hydroxymethyl)-3-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 135154818
(7R)-2-[(3S,4R)-4-(1,3-dihydro-2-benzofuran-5-yloxy)-3-fluoropiperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 129277429
(7S)-2-[4-(1,3-dihydro-2-benzofuran-5-yloxy)piperidin-1-yl]-6-ethyl-7-(hydroxymethyl)-3,4-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 129278012
2-[4-(3,4-dihydro-1H-isochromen-7-yloxy)piperidin-1-yl]-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 145341752
3-ethyl-7-(hydroxymethyl)-6-methyl-2-[5-[(1-methylcyclopropyl)methoxy]-2-azabicyclo[4.1.0]heptan-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 137357332
7-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperidin-4-yl]oxy-2-methyl-3,4-dihydroisoquinolin-1-one
CID 135171381
6-[4-(2,3-dihydro-1-benzofuran-5-yloxy)piperidin-1-yl]-7-methyl-[1,2,4]triazolo[1,5-b]pyridazine
CID 177019887
(1R)-4-[4-(1,3-dihydro-2-benzofuran-5-yloxy)piperidin-1-yl]-5-methyl-3,9,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-8-one
CID 135154834
2-[4-(3,4-dihydro-1H-isochromen-7-yloxy)piperidin-1-yl]-3,4,6-trimethyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 129278083
2-[4-(1,3-dihydro-2-benzofuran-5-yloxy)piperidin-1-yl]-6-[(2S)-1-hydroxypropan-2-yl]-3-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 129278482

Frequently Asked Questions

What is the IUPAC name of (7S)-2-[4-(2,3-dihydro-1-benzofuran-6-yloxy)piperidin-1-yl]-3-ethyl-7-(hydroxymethyl)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of (7S)-2-[4-(2,3-dihydro-1-benzofuran-6-yloxy)piperidin-1-yl]-3-ethyl-7-(hydroxymethyl)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one (CID 129277480) is (7S)-2-[4-(2,3-dihydro-1-benzofuran-6-yloxy)piperidin-1-yl]-3-ethyl-7-(hydroxymethyl)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for (7S)-2-[4-(2,3-dihydro-1-benzofuran-6-yloxy)piperidin-1-yl]-3-ethyl-7-(hydroxymethyl)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for (7S)-2-[4-(2,3-dihydro-1-benzofuran-6-yloxy)piperidin-1-yl]-3-ethyl-7-(hydroxymethyl)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one is CCc1cc2c(nc1N1CCC(Oc3ccc4c(c3)OCC4)CC1)[C@@H](CO)N(C)C2=O.
What is the InChIKey of (7S)-2-[4-(2,3-dihydro-1-benzofuran-6-yloxy)piperidin-1-yl]-3-ethyl-7-(hydroxymethyl)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is SYKUGJPBFLFGAX-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-3-15-12-19-22(20(14-28)26(2)24(19)29)25-23(15)27-9-6-17(7-10-27)31-18-5-4-16-8-11-30-21(16)13-18/h4-5,12-13,17,20,28H,3,6-11,14H2,1-2H3/t20-/m1/s1.
What are the key properties of (7S)-2-[4-(2,3-dihydro-1-benzofuran-6-yloxy)piperidin-1-yl]-3-ethyl-7-(hydroxymethyl)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
(7S)-2-[4-(2,3-dihydro-1-benzofuran-6-yloxy)piperidin-1-yl]-3-ethyl-7-(hydroxymethyl)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 423.51 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-[4-(2,3-dihydro-1-benzofuran-6-yloxy)piperidin-1-yl]-3-ethyl-7-(hydroxymethyl)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 129277480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).