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

C30H29N7O2 — CID 141252919

IUPACethyl 3-[3-[3-(1H-imidazol-2-yl)phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC(c1ccnc3c(-c4cccc(-c5ncc[nH]5)c4)c(-c4ccncc4)nn13)C2
InChIInChI=1S/C30H29N7O2/c1-2-39-30(38)36-23-6-7-24(36)18-22(17-23)25-10-13-34-29-26(27(35-37(25)29)19-8-11-31-12-9-19)20-4-3-5-21(16-20)28-32-14-15-33-28/h3-5,8-16,22-24H,2,6-7,17-18H2,1H3,(H,32,33)
InChIKeyYAWKAPMGGOLBCO-UHFFFAOYSA-N
MW519.61 g/mol
LogP5.72
Rot. Bonds5

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

ethyl 3-[3-[3-(1H-imidazol-2-yl)phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 141252919) has the molecular formula C30H29N7O2 and a molecular weight of 519.61 g/mol. Its IUPAC name is ethyl 3-[3-[3-(1H-imidazol-2-yl)phenyl]-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-(1H-imidazol-2-yl)phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID141252919
Molecular FormulaC30H29N7O2
Molecular Weight519.61 g/mol
Exact Mass519.24
IUPAC Nameethyl 3-[3-[3-(1H-imidazol-2-yl)phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC(c1ccnc3c(-c4cccc(-c5ncc[nH]5)c4)c(-c4ccncc4)nn13)C2
InChIInChI=1S/C30H29N7O2/c1-2-39-30(38)36-23-6-7-24(36)18-22(17-23)25-10-13-34-29-26(27(35-37(25)29)19-8-11-31-12-9-19)20-4-3-5-21(16-20)28-32-14-15-33-28/h3-5,8-16,22-24H,2,6-7,17-18H2,1H3,(H,32,33)
InChIKeyYAWKAPMGGOLBCO-UHFFFAOYSA-N
XLogP5.72
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.61
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[3-(1H-imidazol-2-yl)phenyl]-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-(1H-imidazol-2-yl)phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 141252919) is ethyl 3-[3-[3-(1H-imidazol-2-yl)phenyl]-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-(1H-imidazol-2-yl)phenyl]-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-(1H-imidazol-2-yl)phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CCOC(=O)N1C2CCC1CC(c1ccnc3c(-c4cccc(-c5ncc[nH]5)c4)c(-c4ccncc4)nn13)C2.
What is the InChIKey of ethyl 3-[3-[3-(1H-imidazol-2-yl)phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is YAWKAPMGGOLBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7O2/c1-2-39-30(38)36-23-6-7-24(36)18-22(17-23)25-10-13-34-29-26(27(35-37(25)29)19-8-11-31-12-9-19)20-4-3-5-21(16-20)28-32-14-15-33-28/h3-5,8-16,22-24H,2,6-7,17-18H2,1H3,(H,32,33).
What are the key properties of ethyl 3-[3-[3-(1H-imidazol-2-yl)phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
ethyl 3-[3-[3-(1H-imidazol-2-yl)phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 519.61 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[3-(1H-imidazol-2-yl)phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 141252919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).