tert-butyl (1R,5S)-3-[6-(6-methoxy-5-pyrazol-1-yl-2-pyridinyl)pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C25H30N6O4 — CID 175793111

IUPACtert-butyl (1R,5S)-3-[6-(6-methoxy-5-pyrazol-1-yl-2-pyridinyl)pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOc1nc(-c2ccc(OC3C[C@H]4CC[C@@H](C3)N4C(=O)OC(C)(C)C)nn2)ccc1-n1cccn1
InChIInChI=1S/C25H30N6O4/c1-25(2,3)35-24(32)31-16-6-7-17(31)15-18(14-16)34-22-11-9-20(28-29-22)19-8-10-21(23(27-19)33-4)30-13-5-12-26-30/h5,8-13,16-18H,6-7,14-15H2,1-4H3/t16-,17+,18?
InChIKeyRXKUZSUVXJYOTC-JWTNVVGKSA-N
MW478.55 g/mol
LogP4.04
Rot. Bonds5

About tert-butyl (1R,5S)-3-[6-(6-methoxy-5-pyrazol-1-yl-2-pyridinyl)pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,5S)-3-[6-(6-methoxy-5-pyrazol-1-yl-2-pyridinyl)pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 175793111) has the molecular formula C25H30N6O4 and a molecular weight of 478.55 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-[6-(6-methoxy-5-pyrazol-1-yl-2-pyridinyl)pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-3-[6-(6-methoxy-5-pyrazol-1-yl-2-pyridinyl)pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID175793111
Molecular FormulaC25H30N6O4
Molecular Weight478.55 g/mol
Exact Mass478.23
IUPAC Nametert-butyl (1R,5S)-3-[6-(6-methoxy-5-pyrazol-1-yl-2-pyridinyl)pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOc1nc(-c2ccc(OC3C[C@H]4CC[C@@H](C3)N4C(=O)OC(C)(C)C)nn2)ccc1-n1cccn1
InChIInChI=1S/C25H30N6O4/c1-25(2,3)35-24(32)31-16-6-7-17(31)15-18(14-16)34-22-11-9-20(28-29-22)19-8-10-21(23(27-19)33-4)30-13-5-12-26-30/h5,8-13,16-18H,6-7,14-15H2,1-4H3/t16-,17+,18?
InChIKeyRXKUZSUVXJYOTC-JWTNVVGKSA-N
XLogP4.04
TPSA104.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl (1R,5S)-3-[6-(6-methoxy-5-pyrazol-1-yl-2-pyridinyl)pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-3-[6-(6-methoxy-5-pyrazol-1-yl-2-pyridinyl)pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-3-[6-(6-methoxy-5-pyrazol-1-yl-2-pyridinyl)pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 175793111) is tert-butyl (1R,5S)-3-[6-(6-methoxy-5-pyrazol-1-yl-2-pyridinyl)pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-3-[6-(6-methoxy-5-pyrazol-1-yl-2-pyridinyl)pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-3-[6-(6-methoxy-5-pyrazol-1-yl-2-pyridinyl)pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is COc1nc(-c2ccc(OC3C[C@H]4CC[C@@H](C3)N4C(=O)OC(C)(C)C)nn2)ccc1-n1cccn1.
What is the InChIKey of tert-butyl (1R,5S)-3-[6-(6-methoxy-5-pyrazol-1-yl-2-pyridinyl)pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is RXKUZSUVXJYOTC-JWTNVVGKSA-N. The full InChI is InChI=1S/C25H30N6O4/c1-25(2,3)35-24(32)31-16-6-7-17(31)15-18(14-16)34-22-11-9-20(28-29-22)19-8-10-21(23(27-19)33-4)30-13-5-12-26-30/h5,8-13,16-18H,6-7,14-15H2,1-4H3/t16-,17+,18?.
What are the key properties of tert-butyl (1R,5S)-3-[6-(6-methoxy-5-pyrazol-1-yl-2-pyridinyl)pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1R,5S)-3-[6-(6-methoxy-5-pyrazol-1-yl-2-pyridinyl)pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 478.55 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-3-[6-(6-methoxy-5-pyrazol-1-yl-2-pyridinyl)pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 175793111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).