1-[3-[3-(2-hydroxyphenyl)-5-(5-oxaspiro[3.4]octan-7-yl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one

C26H28N4O3 — CID 177023334

About 1-[3-[3-(2-hydroxyphenyl)-5-(5-oxaspiro[3.4]octan-7-yl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[3-(2-hydroxyphenyl)-5-(5-oxaspiro[3.4]octan-7-yl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 177023334) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 1-[3-[3-(2-hydroxyphenyl)-5-(5-oxaspiro[3.4]octan-7-yl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[3-(2-hydroxyphenyl)-5-(5-oxaspiro[3.4]octan-7-yl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 177023334
• Molecular Formula: C26H28N4O3
• Molecular Weight: 444.54 g/mol
• Exact Mass: 444.22
• IUPAC Name: 1-[3-[3-(2-hydroxyphenyl)-5-(5-oxaspiro[3.4]octan-7-yl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(c2[nH]c3nnc(-c4ccccc4O)cc3c2C2COC3(CCC3)C2)C1
• InChI: InChI=1S/C26H28N4O3/c1-2-22(32)30-11-8-16(14-30)24-23(17-13-26(33-15-17)9-5-10-26)19-12-20(28-29-25(19)27-24)18-6-3-4-7-21(18)31/h2-4,6-7,12,16-17,31H,1,5,8-11,13-15H2,(H,27,29)
• InChIKey: DSEUPADOEOMXTR-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 91.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.54
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(2-hydroxyphenyl)-5-(5-oxaspiro[3.4]octan-7-yl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[3-(2-hydroxyphenyl)-5-(5-oxaspiro[3.4]octan-7-yl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 177023334) is 1-[3-[3-(2-hydroxyphenyl)-5-(5-oxaspiro[3.4]octan-7-yl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[3-(2-hydroxyphenyl)-5-(5-oxaspiro[3.4]octan-7-yl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[3-(2-hydroxyphenyl)-5-(5-oxaspiro[3.4]octan-7-yl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(c2[nH]c3nnc(-c4ccccc4O)cc3c2C2COC3(CCC3)C2)C1.

What is the InChIKey of 1-[3-[3-(2-hydroxyphenyl)-5-(5-oxaspiro[3.4]octan-7-yl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is DSEUPADOEOMXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-2-22(32)30-11-8-16(14-30)24-23(17-13-26(33-15-17)9-5-10-26)19-12-20(28-29-25(19)27-24)18-6-3-4-7-21(18)31/h2-4,6-7,12,16-17,31H,1,5,8-11,13-15H2,(H,27,29).

What are the key properties of 1-[3-[3-(2-hydroxyphenyl)-5-(5-oxaspiro[3.4]octan-7-yl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?

1-[3-[3-(2-hydroxyphenyl)-5-(5-oxaspiro[3.4]octan-7-yl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 444.54 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-(2-hydroxyphenyl)-5-(5-oxaspiro[3.4]octan-7-yl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 177023334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).