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

C25H31N3O4 — CID 129277682

IUPAC2-[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
SMILESCCc1cc2c(nc1N1CCC(Oc3ccc4c(c3)COCC4)CC1)C(CO)N(C)C2=O
InChIInChI=1S/C25H31N3O4/c1-3-16-13-21-23(22(14-29)27(2)25(21)30)26-24(16)28-9-6-19(7-10-28)32-20-5-4-17-8-11-31-15-18(17)12-20/h4-5,12-13,19,22,29H,3,6-11,14-15H2,1-2H3
InChIKeyJHRNUPFTWDYXGW-UHFFFAOYSA-N
MW437.54 g/mol
LogP2.88
Rot. Bonds5

About 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

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 (PubChem CID 129277682) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID129277682
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Name2-[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
SMILESCCc1cc2c(nc1N1CCC(Oc3ccc4c(c3)COCC4)CC1)C(CO)N(C)C2=O
InChIInChI=1S/C25H31N3O4/c1-3-16-13-21-23(22(14-29)27(2)25(21)30)26-24(16)28-9-6-19(7-10-28)32-20-5-4-17-8-11-31-15-18(17)12-20/h4-5,12-13,19,22,29H,3,6-11,14-15H2,1-2H3
InChIKeyJHRNUPFTWDYXGW-UHFFFAOYSA-N
XLogP2.88
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
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
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
(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
7-(hydroxymethyl)-3,6-dimethyl-2-(4-phenoxypiperidin-1-yl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 129277923
(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]-3,4,6-trimethyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 129278083
(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-(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
(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
4-(3,4-dihydro-1H-isochromen-7-yloxy)piperidine
CID 129278195
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cc2c(nc1N1CCC(Oc3ccc4c(c3)COCC4)CC1)C(CO)N(C)C2=O.
What is the InChIKey of 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?
The InChIKey is JHRNUPFTWDYXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-3-16-13-21-23(22(14-29)27(2)25(21)30)26-24(16)28-9-6-19(7-10-28)32-20-5-4-17-8-11-31-15-18(17)12-20/h4-5,12-13,19,22,29H,3,6-11,14-15H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 437.54 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129277682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).