5-[1-(5-hydroxy-3-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-yl)piperidin-4-yl]oxy-1,3-dihydroinden-2-one

C22H25N3O3 — CID 129298917

IUPAC5-[1-(5-hydroxy-3-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-yl)piperidin-4-yl]oxy-1,3-dihydroinden-2-one
SMILESCc1cc2c(nc1N1CCC(Oc3ccc4c(c3)CC(=O)C4)CC1)CNC2O
InChIInChI=1S/C22H25N3O3/c1-13-8-19-20(12-23-22(19)27)24-21(13)25-6-4-17(5-7-25)28-18-3-2-14-9-16(26)10-15(14)11-18/h2-3,8,11,17,22-23,27H,4-7,9-10,12H2,1H3
InChIKeyKHBHZHIHZOBBBE-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.20
Rot. Bonds3

About 5-[1-(5-hydroxy-3-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-yl)piperidin-4-yl]oxy-1,3-dihydroinden-2-one

5-[1-(5-hydroxy-3-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-yl)piperidin-4-yl]oxy-1,3-dihydroinden-2-one (PubChem CID 129298917) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 5-[1-(5-hydroxy-3-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-yl)piperidin-4-yl]oxy-1,3-dihydroinden-2-one.

Molecular Properties

Compound Name5-[1-(5-hydroxy-3-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-yl)piperidin-4-yl]oxy-1,3-dihydroinden-2-one
PubChem CID129298917
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name5-[1-(5-hydroxy-3-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-yl)piperidin-4-yl]oxy-1,3-dihydroinden-2-one
SMILESCc1cc2c(nc1N1CCC(Oc3ccc4c(c3)CC(=O)C4)CC1)CNC2O
InChIInChI=1S/C22H25N3O3/c1-13-8-19-20(12-23-22(19)27)24-21(13)25-6-4-17(5-7-25)28-18-3-2-14-9-16(26)10-15(14)11-18/h2-3,8,11,17,22-23,27H,4-7,9-10,12H2,1H3
InChIKeyKHBHZHIHZOBBBE-UHFFFAOYSA-N
XLogP2.20
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(5-hydroxy-3-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-yl)piperidin-4-yl]oxy-1,3-dihydroinden-2-one?
The IUPAC name of 5-[1-(5-hydroxy-3-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-yl)piperidin-4-yl]oxy-1,3-dihydroinden-2-one (CID 129298917) is 5-[1-(5-hydroxy-3-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-yl)piperidin-4-yl]oxy-1,3-dihydroinden-2-one.
What is the SMILES notation for 5-[1-(5-hydroxy-3-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-yl)piperidin-4-yl]oxy-1,3-dihydroinden-2-one?
The canonical SMILES for 5-[1-(5-hydroxy-3-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-yl)piperidin-4-yl]oxy-1,3-dihydroinden-2-one is Cc1cc2c(nc1N1CCC(Oc3ccc4c(c3)CC(=O)C4)CC1)CNC2O.
What is the InChIKey of 5-[1-(5-hydroxy-3-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-yl)piperidin-4-yl]oxy-1,3-dihydroinden-2-one?
The InChIKey is KHBHZHIHZOBBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-13-8-19-20(12-23-22(19)27)24-21(13)25-6-4-17(5-7-25)28-18-3-2-14-9-16(26)10-15(14)11-18/h2-3,8,11,17,22-23,27H,4-7,9-10,12H2,1H3.
What are the key properties of 5-[1-(5-hydroxy-3-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-yl)piperidin-4-yl]oxy-1,3-dihydroinden-2-one?
5-[1-(5-hydroxy-3-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-yl)piperidin-4-yl]oxy-1,3-dihydroinden-2-one has a molecular weight of 379.46 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(5-hydroxy-3-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-yl)piperidin-4-yl]oxy-1,3-dihydroinden-2-one is sourced from PubChem (CID 129298917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).