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

C20H18N4O2 — CID 177022774

IUPAC1-[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
SMILESC=CC(=O)N1CC2(c3cc4cc(-c5ccccc5O)nnc4[nH]3)CC1C2
InChIInChI=1S/C20H18N4O2/c1-2-18(26)24-11-20(9-13(24)10-20)17-8-12-7-15(22-23-19(12)21-17)14-5-3-4-6-16(14)25/h2-8,13,25H,1,9-11H2,(H,21,23)
InChIKeyJADFFWLBXMFGRM-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.76
Rot. Bonds3

About 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

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 (PubChem CID 177022774) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID177022774
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name1-[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
SMILESC=CC(=O)N1CC2(c3cc4cc(-c5ccccc5O)nnc4[nH]3)CC1C2
InChIInChI=1S/C20H18N4O2/c1-2-18(26)24-11-20(9-13(24)10-20)17-8-12-7-15(22-23-19(12)21-17)14-5-3-4-6-16(14)25/h2-8,13,25H,1,9-11H2,(H,21,23)
InChIKeyJADFFWLBXMFGRM-UHFFFAOYSA-N
XLogP2.76
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.76
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-[(3R)-3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 177023898
N-[1-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]cyclopropyl]-N-methylprop-2-enamide
CID 177023077
1-[4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]piperidin-1-yl]prop-2-en-1-one
CID 177023083
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
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-[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-[6-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one
CID 177023550
(2S,4R)-4-[3-(2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]-N,N-dimethyl-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 177023300
1-[3-[5-[(dimethylamino)methyl]-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]prop-2-en-1-one
CID 177023235
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-chloro-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]morpholin-4-yl]prop-2-en-1-one
CID 177023442

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1CC2(c3cc4cc(-c5ccccc5O)nnc4[nH]3)CC1C2.
What is the InChIKey of 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?
The InChIKey is JADFFWLBXMFGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-2-18(26)24-11-20(9-13(24)10-20)17-8-12-7-15(22-23-19(12)21-17)14-5-3-4-6-16(14)25/h2-8,13,25H,1,9-11H2,(H,21,23).
What are the key properties of 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?
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 has a molecular weight of 346.39 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177022774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).