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

C22H22N4O2 — CID 177023941

IUPAC1-[5-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-2-azaspiro[3.4]octan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CCCC2c2cc3cc(-c4ccccc4O)nnc3[nH]2)C1
InChIInChI=1S/C22H22N4O2/c1-2-20(28)26-12-22(13-26)9-5-7-16(22)18-11-14-10-17(24-25-21(14)23-18)15-6-3-4-8-19(15)27/h2-4,6,8,10-11,16,27H,1,5,7,9,12-13H2,(H,23,25)
InChIKeyMBLBFKRYNYZZNU-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.61
Rot. Bonds3

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

1-[5-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-2-azaspiro[3.4]octan-2-yl]prop-2-en-1-one (PubChem CID 177023941) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 1-[5-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-2-azaspiro[3.4]octan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[5-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-2-azaspiro[3.4]octan-2-yl]prop-2-en-1-one
PubChem CID177023941
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name1-[5-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-2-azaspiro[3.4]octan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CCCC2c2cc3cc(-c4ccccc4O)nnc3[nH]2)C1
InChIInChI=1S/C22H22N4O2/c1-2-20(28)26-12-22(13-26)9-5-7-16(22)18-11-14-10-17(24-25-21(14)23-18)15-6-3-4-8-19(15)27/h2-4,6,8,10-11,16,27H,1,5,7,9,12-13H2,(H,23,25)
InChIKeyMBLBFKRYNYZZNU-UHFFFAOYSA-N
XLogP3.61
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-6-azaspiro[3.4]octan-6-yl]prop-2-en-1-one
CID 177024065
1-[4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]piperidin-1-yl]prop-2-en-1-one
CID 177023083
1-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]piperidin-1-yl]prop-2-en-1-one
CID 177023632
1-[3-(azetidin-1-yl)-4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 177023803
1-[(3R)-3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 177023898
1-[(5R)-5-[3-(3-fluoro-2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]-2-azaspiro[3.4]octan-2-yl]prop-2-en-1-one
CID 177023885
1-[4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-2-azabicyclo[2.1.1]hexan-2-yl]prop-2-en-1-one
CID 177022774
1-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]propan-1-one
CID 163374468
1-[3-[5-bromo-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]prop-2-en-1-one
CID 177024027
1-[3-[5-acetyl-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]prop-2-en-1-one
CID 177023470
N-[1-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]cyclopropyl]-N-methylprop-2-enamide
CID 177023077
1-[(3R)-3-[3-(2-hydroxyphenyl)-5-(oxan-4-yl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 177024008

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-2-azaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[5-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-2-azaspiro[3.4]octan-2-yl]prop-2-en-1-one (CID 177023941) is 1-[5-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-2-azaspiro[3.4]octan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[5-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-2-azaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[5-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-2-azaspiro[3.4]octan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CCCC2c2cc3cc(-c4ccccc4O)nnc3[nH]2)C1.
What is the InChIKey of 1-[5-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-2-azaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The InChIKey is MBLBFKRYNYZZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-2-20(28)26-12-22(13-26)9-5-7-16(22)18-11-14-10-17(24-25-21(14)23-18)15-6-3-4-8-19(15)27/h2-4,6,8,10-11,16,27H,1,5,7,9,12-13H2,(H,23,25).
What are the key properties of 1-[5-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-2-azaspiro[3.4]octan-2-yl]prop-2-en-1-one?
1-[5-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-2-azaspiro[3.4]octan-2-yl]prop-2-en-1-one has a molecular weight of 374.44 g/mol, XLogP of 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-2-azaspiro[3.4]octan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 177023941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).