2-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

C19H20ClN3O2 — CID 129277713

IUPAC2-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESCc1cc2c(nc1N1CCC(Oc3ccc(Cl)cc3)CC1)CNC2=O
InChIInChI=1S/C19H20ClN3O2/c1-12-10-16-17(11-21-19(16)24)22-18(12)23-8-6-15(7-9-23)25-14-4-2-13(20)3-5-14/h2-5,10,15H,6-9,11H2,1H3,(H,21,24)
InChIKeyCOHDAAMBAOHCQA-UHFFFAOYSA-N
MW357.84 g/mol
LogP3.33
Rot. Bonds3

About 2-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

2-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (PubChem CID 129277713) has the molecular formula C19H20ClN3O2 and a molecular weight of 357.84 g/mol. Its IUPAC name is 2-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name2-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
PubChem CID129277713
Molecular FormulaC19H20ClN3O2
Molecular Weight357.84 g/mol
Exact Mass357.12
IUPAC Name2-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESCc1cc2c(nc1N1CCC(Oc3ccc(Cl)cc3)CC1)CNC2=O
InChIInChI=1S/C19H20ClN3O2/c1-12-10-16-17(11-21-19(16)24)22-18(12)23-8-6-15(7-9-23)25-14-4-2-13(20)3-5-14/h2-5,10,15H,6-9,11H2,1H3,(H,21,24)
InChIKeyCOHDAAMBAOHCQA-UHFFFAOYSA-N
XLogP3.33
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.84
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 2-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (CID 129277713) is 2-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 2-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 2-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is Cc1cc2c(nc1N1CCC(Oc3ccc(Cl)cc3)CC1)CNC2=O.
What is the InChIKey of 2-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The InChIKey is COHDAAMBAOHCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O2/c1-12-10-16-17(11-21-19(16)24)22-18(12)23-8-6-15(7-9-23)25-14-4-2-13(20)3-5-14/h2-5,10,15H,6-9,11H2,1H3,(H,21,24).
What are the key properties of 2-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
2-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one has a molecular weight of 357.84 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methyl-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 129277713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).