2-[4-[(6-ethoxy-3-pyridinyl)oxy]piperidin-1-yl]-6-(2-hydroxyethyl)-3-methyl-7H-pyrrolo[3,4-b]pyridin-5-one

C22H28N4O4 — CID 129277754

IUPAC2-[4-[(6-ethoxy-3-pyridinyl)oxy]piperidin-1-yl]-6-(2-hydroxyethyl)-3-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCCOc1ccc(OC2CCN(c3nc4c(cc3C)C(=O)N(CCO)C4)CC2)cn1
InChIInChI=1S/C22H28N4O4/c1-3-29-20-5-4-17(13-23-20)30-16-6-8-25(9-7-16)21-15(2)12-18-19(24-21)14-26(10-11-27)22(18)28/h4-5,12-13,16,27H,3,6-11,14H2,1-2H3
InChIKeyJCBXZYJJIMNJQK-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.18
Rot. Bonds7

About 2-[4-[(6-ethoxy-3-pyridinyl)oxy]piperidin-1-yl]-6-(2-hydroxyethyl)-3-methyl-7H-pyrrolo[3,4-b]pyridin-5-one

2-[4-[(6-ethoxy-3-pyridinyl)oxy]piperidin-1-yl]-6-(2-hydroxyethyl)-3-methyl-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 129277754) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-[4-[(6-ethoxy-3-pyridinyl)oxy]piperidin-1-yl]-6-(2-hydroxyethyl)-3-methyl-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name2-[4-[(6-ethoxy-3-pyridinyl)oxy]piperidin-1-yl]-6-(2-hydroxyethyl)-3-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID129277754
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name2-[4-[(6-ethoxy-3-pyridinyl)oxy]piperidin-1-yl]-6-(2-hydroxyethyl)-3-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCCOc1ccc(OC2CCN(c3nc4c(cc3C)C(=O)N(CCO)C4)CC2)cn1
InChIInChI=1S/C22H28N4O4/c1-3-29-20-5-4-17(13-23-20)30-16-6-8-25(9-7-16)21-15(2)12-18-19(24-21)14-26(10-11-27)22(18)28/h4-5,12-13,16,27H,3,6-11,14H2,1-2H3
InChIKeyJCBXZYJJIMNJQK-UHFFFAOYSA-N
XLogP2.18
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-ethoxy-3-pyridinyl)oxy]piperidin-1-yl]-6-(2-hydroxyethyl)-3-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 2-[4-[(6-ethoxy-3-pyridinyl)oxy]piperidin-1-yl]-6-(2-hydroxyethyl)-3-methyl-7H-pyrrolo[3,4-b]pyridin-5-one (CID 129277754) is 2-[4-[(6-ethoxy-3-pyridinyl)oxy]piperidin-1-yl]-6-(2-hydroxyethyl)-3-methyl-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 2-[4-[(6-ethoxy-3-pyridinyl)oxy]piperidin-1-yl]-6-(2-hydroxyethyl)-3-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 2-[4-[(6-ethoxy-3-pyridinyl)oxy]piperidin-1-yl]-6-(2-hydroxyethyl)-3-methyl-7H-pyrrolo[3,4-b]pyridin-5-one is CCOc1ccc(OC2CCN(c3nc4c(cc3C)C(=O)N(CCO)C4)CC2)cn1.
What is the InChIKey of 2-[4-[(6-ethoxy-3-pyridinyl)oxy]piperidin-1-yl]-6-(2-hydroxyethyl)-3-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is JCBXZYJJIMNJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-3-29-20-5-4-17(13-23-20)30-16-6-8-25(9-7-16)21-15(2)12-18-19(24-21)14-26(10-11-27)22(18)28/h4-5,12-13,16,27H,3,6-11,14H2,1-2H3.
What are the key properties of 2-[4-[(6-ethoxy-3-pyridinyl)oxy]piperidin-1-yl]-6-(2-hydroxyethyl)-3-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
2-[4-[(6-ethoxy-3-pyridinyl)oxy]piperidin-1-yl]-6-(2-hydroxyethyl)-3-methyl-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 412.49 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-ethoxy-3-pyridinyl)oxy]piperidin-1-yl]-6-(2-hydroxyethyl)-3-methyl-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 129277754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).