6-[3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1,3-dimethylpyrimidine-2,4-dione

C22H25N5O4 — CID 110215856

IUPAC6-[3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(C(=O)N2C3CCC2CC(O)(Cn2ccc4ccncc42)C3)cc(=O)n(C)c1=O
InChIInChI=1S/C22H25N5O4/c1-24-17(9-19(28)25(2)21(24)30)20(29)27-15-3-4-16(27)11-22(31,10-15)13-26-8-6-14-5-7-23-12-18(14)26/h5-9,12,15-16,31H,3-4,10-11,13H2,1-2H3
InChIKeyZBIQZQOGXMDWNM-UHFFFAOYSA-N
MW423.47 g/mol
LogP0.63
Rot. Bonds3

About 6-[3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1,3-dimethylpyrimidine-2,4-dione

6-[3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 110215856) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is 6-[3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID110215856
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Name6-[3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(C(=O)N2C3CCC2CC(O)(Cn2ccc4ccncc42)C3)cc(=O)n(C)c1=O
InChIInChI=1S/C22H25N5O4/c1-24-17(9-19(28)25(2)21(24)30)20(29)27-15-3-4-16(27)11-22(31,10-15)13-26-8-6-14-5-7-23-12-18(14)26/h5-9,12,15-16,31H,3-4,10-11,13H2,1-2H3
InChIKeyZBIQZQOGXMDWNM-UHFFFAOYSA-N
XLogP0.63
TPSA102.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1,3-dimethylpyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 6-[3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1,3-dimethylpyrimidine-2,4-dione (CID 110215856) is 6-[3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-[3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-[3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1,3-dimethylpyrimidine-2,4-dione is Cn1c(C(=O)N2C3CCC2CC(O)(Cn2ccc4ccncc42)C3)cc(=O)n(C)c1=O.
What is the InChIKey of 6-[3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is ZBIQZQOGXMDWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4/c1-24-17(9-19(28)25(2)21(24)30)20(29)27-15-3-4-16(27)11-22(31,10-15)13-26-8-6-14-5-7-23-12-18(14)26/h5-9,12,15-16,31H,3-4,10-11,13H2,1-2H3.
What are the key properties of 6-[3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1,3-dimethylpyrimidine-2,4-dione?
6-[3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 423.47 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 110215856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).