methyl 3-methyl-2-(4-phenoxypiperidin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate

C21H25N3O3 — CID 135154630

IUPACmethyl 3-methyl-2-(4-phenoxypiperidin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
SMILESCOC(=O)N1Cc2cc(C)c(N3CCC(Oc4ccccc4)CC3)nc2C1
InChIInChI=1S/C21H25N3O3/c1-15-12-16-13-24(21(25)26-2)14-19(16)22-20(15)23-10-8-18(9-11-23)27-17-6-4-3-5-7-17/h3-7,12,18H,8-11,13-14H2,1-2H3
InChIKeySXDXKLZHDQJWAH-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.52
Rot. Bonds3

About methyl 3-methyl-2-(4-phenoxypiperidin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate

methyl 3-methyl-2-(4-phenoxypiperidin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate (PubChem CID 135154630) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is methyl 3-methyl-2-(4-phenoxypiperidin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-2-(4-phenoxypiperidin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
PubChem CID135154630
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Namemethyl 3-methyl-2-(4-phenoxypiperidin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
SMILESCOC(=O)N1Cc2cc(C)c(N3CCC(Oc4ccccc4)CC3)nc2C1
InChIInChI=1S/C21H25N3O3/c1-15-12-16-13-24(21(25)26-2)14-19(16)22-20(15)23-10-8-18(9-11-23)27-17-6-4-3-5-7-17/h3-7,12,18H,8-11,13-14H2,1-2H3
InChIKeySXDXKLZHDQJWAH-UHFFFAOYSA-N
XLogP3.52
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-methyl-2-(4-phenoxypiperidin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate with MolForge

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Related Compounds

1-[2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-3-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone
CID 135154722
1-[2-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-3-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-2,2-dimethylpropan-1-one
CID 135154709
3-methyl-2-(4-phenoxypiperidin-1-yl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-ol
CID 129298894
methyl 3-phenoxypyrrolidine-1-carboxylate
CID 58171478
7-(hydroxymethyl)-3,6-dimethyl-2-(4-phenoxypiperidin-1-yl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 129277923
3-(1-methoxycarbonylpiperidin-4-yl)oxybenzoic acid
CID 118929960
methyl 3-phenoxypiperidine-1-carboxylate
CID 110605413
(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
N-[6-chloro-4-(4-phenoxypiperidin-1-yl)-2-pyridinyl]acetamide
CID 176574634
[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-phenoxypyrrolidin-1-yl)methanone
CID 134410721
2-[4-(4-fluorophenoxy)piperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 129278072
phenyl 4-phenoxypiperidine-1-carboxylate
CID 110396730

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-(4-phenoxypiperidin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate?
The IUPAC name of methyl 3-methyl-2-(4-phenoxypiperidin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate (CID 135154630) is methyl 3-methyl-2-(4-phenoxypiperidin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate.
What is the SMILES notation for methyl 3-methyl-2-(4-phenoxypiperidin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate?
The canonical SMILES for methyl 3-methyl-2-(4-phenoxypiperidin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate is COC(=O)N1Cc2cc(C)c(N3CCC(Oc4ccccc4)CC3)nc2C1.
What is the InChIKey of methyl 3-methyl-2-(4-phenoxypiperidin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate?
The InChIKey is SXDXKLZHDQJWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-15-12-16-13-24(21(25)26-2)14-19(16)22-20(15)23-10-8-18(9-11-23)27-17-6-4-3-5-7-17/h3-7,12,18H,8-11,13-14H2,1-2H3.
What are the key properties of methyl 3-methyl-2-(4-phenoxypiperidin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate?
methyl 3-methyl-2-(4-phenoxypiperidin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate has a molecular weight of 367.45 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-(4-phenoxypiperidin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 135154630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).