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

C22H28N4O4 — CID 129277962

IUPAC(7R)-2-[4-[(6-ethoxy-3-pyridinyl)oxy]piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCCOc1ccc(OC2CCN(c3nc4c(cc3C)C(=O)N(C)[C@H]4CO)CC2)cn1
InChIInChI=1S/C22H28N4O4/c1-4-29-19-6-5-16(12-23-19)30-15-7-9-26(10-8-15)21-14(2)11-17-20(24-21)18(13-27)25(3)22(17)28/h5-6,11-12,15,18,27H,4,7-10,13H2,1-3H3/t18-/m0/s1
InChIKeyRBQANJGOELKTCL-SFHVURJKSA-N
MW412.49 g/mol
LogP2.35
Rot. Bonds6

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

(7R)-2-[4-[(6-ethoxy-3-pyridinyl)oxy]piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 129277962) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is (7R)-2-[4-[(6-ethoxy-3-pyridinyl)oxy]piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name(7R)-2-[4-[(6-ethoxy-3-pyridinyl)oxy]piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID129277962
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name(7R)-2-[4-[(6-ethoxy-3-pyridinyl)oxy]piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCCOc1ccc(OC2CCN(c3nc4c(cc3C)C(=O)N(C)[C@H]4CO)CC2)cn1
InChIInChI=1S/C22H28N4O4/c1-4-29-19-6-5-16(12-23-19)30-15-7-9-26(10-8-15)21-14(2)11-17-20(24-21)18(13-27)25(3)22(17)28/h5-6,11-12,15,18,27H,4,7-10,13H2,1-3H3/t18-/m0/s1
InChIKeyRBQANJGOELKTCL-SFHVURJKSA-N
XLogP2.35
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (7R)-2-[4-[(6-ethoxy-3-pyridinyl)oxy]piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of (7R)-2-[4-[(6-ethoxy-3-pyridinyl)oxy]piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one (CID 129277962) is (7R)-2-[4-[(6-ethoxy-3-pyridinyl)oxy]piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for (7R)-2-[4-[(6-ethoxy-3-pyridinyl)oxy]piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for (7R)-2-[4-[(6-ethoxy-3-pyridinyl)oxy]piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one is CCOc1ccc(OC2CCN(c3nc4c(cc3C)C(=O)N(C)[C@H]4CO)CC2)cn1.
What is the InChIKey of (7R)-2-[4-[(6-ethoxy-3-pyridinyl)oxy]piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is RBQANJGOELKTCL-SFHVURJKSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-4-29-19-6-5-16(12-23-19)30-15-7-9-26(10-8-15)21-14(2)11-17-20(24-21)18(13-27)25(3)22(17)28/h5-6,11-12,15,18,27H,4,7-10,13H2,1-3H3/t18-/m0/s1.
What are the key properties of (7R)-2-[4-[(6-ethoxy-3-pyridinyl)oxy]piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one?
(7R)-2-[4-[(6-ethoxy-3-pyridinyl)oxy]piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 412.49 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-2-[4-[(6-ethoxy-3-pyridinyl)oxy]piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 129277962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).