5-bromo-3,3-dimethyl-1-piperidin-4-ylpyrrolo[3,2-b]pyridin-2-one

C14H18BrN3O — CID 171524947

IUPAC5-bromo-3,3-dimethyl-1-piperidin-4-ylpyrrolo[3,2-b]pyridin-2-one
SMILESCC1(C)C(=O)N(C2CCNCC2)c2ccc(Br)nc21
InChIInChI=1S/C14H18BrN3O/c1-14(2)12-10(3-4-11(15)17-12)18(13(14)19)9-5-7-16-8-6-9/h3-4,9,16H,5-8H2,1-2H3
InChIKeyKTZGIRLXMQPWEV-UHFFFAOYSA-N
MW324.22 g/mol
LogP2.22
Rot. Bonds1

About 5-bromo-3,3-dimethyl-1-piperidin-4-ylpyrrolo[3,2-b]pyridin-2-one

5-bromo-3,3-dimethyl-1-piperidin-4-ylpyrrolo[3,2-b]pyridin-2-one (PubChem CID 171524947) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is 5-bromo-3,3-dimethyl-1-piperidin-4-ylpyrrolo[3,2-b]pyridin-2-one.

Molecular Properties

Compound Name5-bromo-3,3-dimethyl-1-piperidin-4-ylpyrrolo[3,2-b]pyridin-2-one
PubChem CID171524947
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name5-bromo-3,3-dimethyl-1-piperidin-4-ylpyrrolo[3,2-b]pyridin-2-one
SMILESCC1(C)C(=O)N(C2CCNCC2)c2ccc(Br)nc21
InChIInChI=1S/C14H18BrN3O/c1-14(2)12-10(3-4-11(15)17-12)18(13(14)19)9-5-7-16-8-6-9/h3-4,9,16H,5-8H2,1-2H3
InChIKeyKTZGIRLXMQPWEV-UHFFFAOYSA-N
XLogP2.22
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3,3-dimethyl-1-piperidin-4-ylpyrrolo[3,2-b]pyridin-2-one?
The IUPAC name of 5-bromo-3,3-dimethyl-1-piperidin-4-ylpyrrolo[3,2-b]pyridin-2-one (CID 171524947) is 5-bromo-3,3-dimethyl-1-piperidin-4-ylpyrrolo[3,2-b]pyridin-2-one.
What is the SMILES notation for 5-bromo-3,3-dimethyl-1-piperidin-4-ylpyrrolo[3,2-b]pyridin-2-one?
The canonical SMILES for 5-bromo-3,3-dimethyl-1-piperidin-4-ylpyrrolo[3,2-b]pyridin-2-one is CC1(C)C(=O)N(C2CCNCC2)c2ccc(Br)nc21.
What is the InChIKey of 5-bromo-3,3-dimethyl-1-piperidin-4-ylpyrrolo[3,2-b]pyridin-2-one?
The InChIKey is KTZGIRLXMQPWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c1-14(2)12-10(3-4-11(15)17-12)18(13(14)19)9-5-7-16-8-6-9/h3-4,9,16H,5-8H2,1-2H3.
What are the key properties of 5-bromo-3,3-dimethyl-1-piperidin-4-ylpyrrolo[3,2-b]pyridin-2-one?
5-bromo-3,3-dimethyl-1-piperidin-4-ylpyrrolo[3,2-b]pyridin-2-one has a molecular weight of 324.22 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3,3-dimethyl-1-piperidin-4-ylpyrrolo[3,2-b]pyridin-2-one is sourced from PubChem (CID 171524947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).