tert-butyl 7-[1-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylate

C26H33N7O5 — CID 170624623

About tert-butyl 7-[1-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 7-[1-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 170624623) has the molecular formula C26H33N7O5 and a molecular weight of 523.59 g/mol. Its IUPAC name is tert-butyl 7-[1-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[1-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylate
• PubChem CID: 170624623
• Molecular Formula: C26H33N7O5
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.25
• IUPAC Name: tert-butyl 7-[1-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylate
• SMILES: COCOc1ccccc1-c1cc(-n2cc(N3CC4COCC(C3)N4C(=O)OC(C)(C)C)cn2)c(N)nn1
• InChI: InChI=1S/C26H33N7O5/c1-26(2,3)38-25(34)33-18-11-31(12-19(33)15-36-14-18)17-10-28-32(13-17)22-9-21(29-30-24(22)27)20-7-5-6-8-23(20)37-16-35-4/h5-10,13,18-19H,11-12,14-16H2,1-4H3,(H2,27,30)
• InChIKey: FGRWIRHOEXMPDR-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 130.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[1-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylate?

The IUPAC name of tert-butyl 7-[1-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylate (CID 170624623) is tert-butyl 7-[1-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylate.

What is the SMILES notation for tert-butyl 7-[1-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylate?

The canonical SMILES for tert-butyl 7-[1-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylate is COCOc1ccccc1-c1cc(-n2cc(N3CC4COCC(C3)N4C(=O)OC(C)(C)C)cn2)c(N)nn1.

What is the InChIKey of tert-butyl 7-[1-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylate?

The InChIKey is FGRWIRHOEXMPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O5/c1-26(2,3)38-25(34)33-18-11-31(12-19(33)15-36-14-18)17-10-28-32(13-17)22-9-21(29-30-24(22)27)20-7-5-6-8-23(20)37-16-35-4/h5-10,13,18-19H,11-12,14-16H2,1-4H3,(H2,27,30).

What are the key properties of tert-butyl 7-[1-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylate?

tert-butyl 7-[1-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 523.59 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[1-[3-amino-6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]pyrazol-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 170624623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).