ethyl 3-[3-(3-hydroxy-4-methylphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C28H29N5O3 — CID 45486190

IUPACethyl 3-[3-(3-hydroxy-4-methylphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC(c1ccnc3c(-c4ccc(C)c(O)c4)c(-c4ccncc4)nn13)C2
InChIInChI=1S/C28H29N5O3/c1-3-36-28(35)32-21-6-7-22(32)15-20(14-21)23-10-13-30-27-25(19-5-4-17(2)24(34)16-19)26(31-33(23)27)18-8-11-29-12-9-18/h4-5,8-13,16,20-22,34H,3,6-7,14-15H2,1-2H3
InChIKeyTWMMLMPCIJQEMA-UHFFFAOYSA-N
MW483.57 g/mol
LogP5.34
Rot. Bonds4

About ethyl 3-[3-(3-hydroxy-4-methylphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

ethyl 3-[3-(3-hydroxy-4-methylphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 45486190) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is ethyl 3-[3-(3-hydroxy-4-methylphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-(3-hydroxy-4-methylphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID45486190
Molecular FormulaC28H29N5O3
Molecular Weight483.57 g/mol
Exact Mass483.23
IUPAC Nameethyl 3-[3-(3-hydroxy-4-methylphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC(c1ccnc3c(-c4ccc(C)c(O)c4)c(-c4ccncc4)nn13)C2
InChIInChI=1S/C28H29N5O3/c1-3-36-28(35)32-21-6-7-22(32)15-20(14-21)23-10-13-30-27-25(19-5-4-17(2)24(34)16-19)26(31-33(23)27)18-8-11-29-12-9-18/h4-5,8-13,16,20-22,34H,3,6-7,14-15H2,1-2H3
InChIKeyTWMMLMPCIJQEMA-UHFFFAOYSA-N
XLogP5.34
TPSA92.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[3-(3-hydroxy-4-methylphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 44207797
CID 44207797
CID 44225586
CID 44225586
CID 44225814
CID 44225814
CID 44226028
CID 44226028
CID 44226447
CID 44226447
CID 46879449
CID 46879449
CID 46879450
CID 46879450
CID 46880075
CID 46880075
CID 46880136
CID 46880136
CID 46880137
CID 46880137
CID 46880138
CID 46880138
CID 46880217
CID 46880217

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(3-hydroxy-4-methylphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of ethyl 3-[3-(3-hydroxy-4-methylphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 45486190) is ethyl 3-[3-(3-hydroxy-4-methylphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for ethyl 3-[3-(3-hydroxy-4-methylphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for ethyl 3-[3-(3-hydroxy-4-methylphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CCOC(=O)N1C2CCC1CC(c1ccnc3c(-c4ccc(C)c(O)c4)c(-c4ccncc4)nn13)C2.
What is the InChIKey of ethyl 3-[3-(3-hydroxy-4-methylphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is TWMMLMPCIJQEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3/c1-3-36-28(35)32-21-6-7-22(32)15-20(14-21)23-10-13-30-27-25(19-5-4-17(2)24(34)16-19)26(31-33(23)27)18-8-11-29-12-9-18/h4-5,8-13,16,20-22,34H,3,6-7,14-15H2,1-2H3.
What are the key properties of ethyl 3-[3-(3-hydroxy-4-methylphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
ethyl 3-[3-(3-hydroxy-4-methylphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 483.57 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(3-hydroxy-4-methylphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 45486190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).