6-isoquinolin-4-yl-1-(oxan-4-ylmethyl)-3H-pyrrolo[3,2-b]pyridin-2-one

C22H21N3O2 — CID 58217052

IUPAC6-isoquinolin-4-yl-1-(oxan-4-ylmethyl)-3H-pyrrolo[3,2-b]pyridin-2-one
SMILESO=C1Cc2ncc(-c3cncc4ccccc34)cc2N1CC1CCOCC1
InChIInChI=1S/C22H21N3O2/c26-22-10-20-21(25(22)14-15-5-7-27-8-6-15)9-17(12-24-20)19-13-23-11-16-3-1-2-4-18(16)19/h1-4,9,11-13,15H,5-8,10,14H2
InChIKeyZBAUIXRINQYXEJ-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.61
Rot. Bonds3

About 6-isoquinolin-4-yl-1-(oxan-4-ylmethyl)-3H-pyrrolo[3,2-b]pyridin-2-one

6-isoquinolin-4-yl-1-(oxan-4-ylmethyl)-3H-pyrrolo[3,2-b]pyridin-2-one (PubChem CID 58217052) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 6-isoquinolin-4-yl-1-(oxan-4-ylmethyl)-3H-pyrrolo[3,2-b]pyridin-2-one.

Molecular Properties

Compound Name6-isoquinolin-4-yl-1-(oxan-4-ylmethyl)-3H-pyrrolo[3,2-b]pyridin-2-one
PubChem CID58217052
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name6-isoquinolin-4-yl-1-(oxan-4-ylmethyl)-3H-pyrrolo[3,2-b]pyridin-2-one
SMILESO=C1Cc2ncc(-c3cncc4ccccc34)cc2N1CC1CCOCC1
InChIInChI=1S/C22H21N3O2/c26-22-10-20-21(25(22)14-15-5-7-27-8-6-15)9-17(12-24-20)19-13-23-11-16-3-1-2-4-18(16)19/h1-4,9,11-13,15H,5-8,10,14H2
InChIKeyZBAUIXRINQYXEJ-UHFFFAOYSA-N
XLogP3.61
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-isoquinolin-4-yl-1-(oxan-4-ylmethyl)-3H-pyrrolo[3,2-b]pyridin-2-one?
The IUPAC name of 6-isoquinolin-4-yl-1-(oxan-4-ylmethyl)-3H-pyrrolo[3,2-b]pyridin-2-one (CID 58217052) is 6-isoquinolin-4-yl-1-(oxan-4-ylmethyl)-3H-pyrrolo[3,2-b]pyridin-2-one.
What is the SMILES notation for 6-isoquinolin-4-yl-1-(oxan-4-ylmethyl)-3H-pyrrolo[3,2-b]pyridin-2-one?
The canonical SMILES for 6-isoquinolin-4-yl-1-(oxan-4-ylmethyl)-3H-pyrrolo[3,2-b]pyridin-2-one is O=C1Cc2ncc(-c3cncc4ccccc34)cc2N1CC1CCOCC1.
What is the InChIKey of 6-isoquinolin-4-yl-1-(oxan-4-ylmethyl)-3H-pyrrolo[3,2-b]pyridin-2-one?
The InChIKey is ZBAUIXRINQYXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2/c26-22-10-20-21(25(22)14-15-5-7-27-8-6-15)9-17(12-24-20)19-13-23-11-16-3-1-2-4-18(16)19/h1-4,9,11-13,15H,5-8,10,14H2.
What are the key properties of 6-isoquinolin-4-yl-1-(oxan-4-ylmethyl)-3H-pyrrolo[3,2-b]pyridin-2-one?
6-isoquinolin-4-yl-1-(oxan-4-ylmethyl)-3H-pyrrolo[3,2-b]pyridin-2-one has a molecular weight of 359.43 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isoquinolin-4-yl-1-(oxan-4-ylmethyl)-3H-pyrrolo[3,2-b]pyridin-2-one is sourced from PubChem (CID 58217052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).