methyl 2-[2-[4-(1,3-dihydro-2-benzofuran-5-yloxy)piperidin-1-yl]-3,4-dimethyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]acetate

C25H29N3O5 — CID 129278042

IUPACmethyl 2-[2-[4-(1,3-dihydro-2-benzofuran-5-yloxy)piperidin-1-yl]-3,4-dimethyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]acetate
SMILESCOC(=O)CN1Cc2nc(N3CCC(Oc4ccc5c(c4)COC5)CC3)c(C)c(C)c2C1=O
InChIInChI=1S/C25H29N3O5/c1-15-16(2)24(26-21-11-28(12-22(29)31-3)25(30)23(15)21)27-8-6-19(7-9-27)33-20-5-4-17-13-32-14-18(17)10-20/h4-5,10,19H,6-9,11-14H2,1-3H3
InChIKeyOINQJBJTLVHIQY-UHFFFAOYSA-N
MW451.52 g/mol
LogP2.91
Rot. Bonds5

About methyl 2-[2-[4-(1,3-dihydro-2-benzofuran-5-yloxy)piperidin-1-yl]-3,4-dimethyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]acetate

methyl 2-[2-[4-(1,3-dihydro-2-benzofuran-5-yloxy)piperidin-1-yl]-3,4-dimethyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]acetate (PubChem CID 129278042) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is methyl 2-[2-[4-(1,3-dihydro-2-benzofuran-5-yloxy)piperidin-1-yl]-3,4-dimethyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[4-(1,3-dihydro-2-benzofuran-5-yloxy)piperidin-1-yl]-3,4-dimethyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]acetate
PubChem CID129278042
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Namemethyl 2-[2-[4-(1,3-dihydro-2-benzofuran-5-yloxy)piperidin-1-yl]-3,4-dimethyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]acetate
SMILESCOC(=O)CN1Cc2nc(N3CCC(Oc4ccc5c(c4)COC5)CC3)c(C)c(C)c2C1=O
InChIInChI=1S/C25H29N3O5/c1-15-16(2)24(26-21-11-28(12-22(29)31-3)25(30)23(15)21)27-8-6-19(7-9-27)33-20-5-4-17-13-32-14-18(17)10-20/h4-5,10,19H,6-9,11-14H2,1-3H3
InChIKeyOINQJBJTLVHIQY-UHFFFAOYSA-N
XLogP2.91
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[2-[4-(1,3-dihydro-2-benzofuran-5-yloxy)piperidin-1-yl]-3,4-dimethyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]acetate with MolForge

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Related Compounds

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
(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-(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
methyl 2-chloro-6-[4-(1,3-dihydro-2-benzofuran-5-yloxy)piperidin-1-yl]-5-methylpyridine-3-carboxylate
CID 135154002
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
(2R)-2-[2-[4-(1,3-dihydro-2-benzofuran-5-yloxy)piperidin-1-yl]-3-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]propan-1-ol
CID 129298955
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
methanol;2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-3,4,6-trimethyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 145341676
(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-ethyl-7-(hydroxymethyl)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 129277682
2-[(3S,4R)-4-(3,4-dihydro-1H-isochromen-7-yloxy)-3-fluoropiperidin-1-yl]-3,4-dimethyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 129277543
6-(2-hydroxyethyl)-3,4-dimethyl-2-[4-[(1-methylcyclopropyl)methoxy]piperidin-1-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 129277901

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-(1,3-dihydro-2-benzofuran-5-yloxy)piperidin-1-yl]-3,4-dimethyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]acetate?
The IUPAC name of methyl 2-[2-[4-(1,3-dihydro-2-benzofuran-5-yloxy)piperidin-1-yl]-3,4-dimethyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]acetate (CID 129278042) is methyl 2-[2-[4-(1,3-dihydro-2-benzofuran-5-yloxy)piperidin-1-yl]-3,4-dimethyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]acetate.
What is the SMILES notation for methyl 2-[2-[4-(1,3-dihydro-2-benzofuran-5-yloxy)piperidin-1-yl]-3,4-dimethyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]acetate?
The canonical SMILES for methyl 2-[2-[4-(1,3-dihydro-2-benzofuran-5-yloxy)piperidin-1-yl]-3,4-dimethyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]acetate is COC(=O)CN1Cc2nc(N3CCC(Oc4ccc5c(c4)COC5)CC3)c(C)c(C)c2C1=O.
What is the InChIKey of methyl 2-[2-[4-(1,3-dihydro-2-benzofuran-5-yloxy)piperidin-1-yl]-3,4-dimethyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]acetate?
The InChIKey is OINQJBJTLVHIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-15-16(2)24(26-21-11-28(12-22(29)31-3)25(30)23(15)21)27-8-6-19(7-9-27)33-20-5-4-17-13-32-14-18(17)10-20/h4-5,10,19H,6-9,11-14H2,1-3H3.
What are the key properties of methyl 2-[2-[4-(1,3-dihydro-2-benzofuran-5-yloxy)piperidin-1-yl]-3,4-dimethyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]acetate?
methyl 2-[2-[4-(1,3-dihydro-2-benzofuran-5-yloxy)piperidin-1-yl]-3,4-dimethyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]acetate has a molecular weight of 451.52 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[4-(1,3-dihydro-2-benzofuran-5-yloxy)piperidin-1-yl]-3,4-dimethyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]acetate is sourced from PubChem (CID 129278042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).