1-[(1S)-6-azabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one;2-[5-(oxolan-3-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol

C25H28N4O3 — CID 177023273

IUPAC1-[(1S)-6-azabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one;2-[5-(oxolan-3-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol
SMILESC=CC(=O)N1C[C@@H]2CCCC21.Oc1ccccc1-c1cc2c(C3CCOC3)c[nH]c2nn1
InChIInChI=1S/C16H15N3O2.C9H13NO/c20-15-4-2-1-3-11(15)14-7-12-13(10-5-6-21-9-10)8-17-16(12)19-18-14;1-2-9(11)10-6-7-4-3-5-8(7)10/h1-4,7-8,10,20H,5-6,9H2,(H,17,19);2,7-8H,1,3-6H2/t;7-,8?/m.0/s1
InChIKeyXATSIWZLTLLAIE-IAAPHERYSA-N
MW432.52 g/mol
LogP4.02
Rot. Bonds3

About 1-[(1S)-6-azabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one;2-[5-(oxolan-3-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol

1-[(1S)-6-azabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one;2-[5-(oxolan-3-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol (PubChem CID 177023273) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 1-[(1S)-6-azabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one;2-[5-(oxolan-3-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol.

Molecular Properties

Compound Name1-[(1S)-6-azabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one;2-[5-(oxolan-3-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol
PubChem CID177023273
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name1-[(1S)-6-azabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one;2-[5-(oxolan-3-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol
SMILESC=CC(=O)N1C[C@@H]2CCCC21.Oc1ccccc1-c1cc2c(C3CCOC3)c[nH]c2nn1
InChIInChI=1S/C16H15N3O2.C9H13NO/c20-15-4-2-1-3-11(15)14-7-12-13(10-5-6-21-9-10)8-17-16(12)19-18-14;1-2-9(11)10-6-7-4-3-5-8(7)10/h1-4,7-8,10,20H,5-6,9H2,(H,17,19);2,7-8H,1,3-6H2/t;7-,8?/m.0/s1
InChIKeyXATSIWZLTLLAIE-IAAPHERYSA-N
XLogP4.02
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(1S)-6-azabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one;2-[5-(oxolan-3-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1R,4R,5S)-4-[3-(2-hydroxyphenyl)-5-[(3S)-oxolan-3-yl]-7H-pyrrolo[2,3-c]pyridazin-6-yl]-6-azabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one
CID 177022843
1-[4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]piperidin-1-yl]ethanone
CID 163374374
2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]azetidin-1-yl]-2-oxoacetic acid
CID 163374448
2-(5-cyclohexyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)phenol;N-methylprop-2-enamide;oxane;pyrrolidine
CID 177023887
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
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
2-(5-bromo-7H-pyrrolo[2,3-c]pyridazin-3-yl)phenol;1-pyrrolidin-1-ylprop-2-en-1-one
CID 177024163
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
1-[(3S)-3-[5-[(3S,4R)-4-fluorooxolan-3-yl]-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 177024194
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
1-[7-[5-[(2R)-1,4-dioxan-2-yl]-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]prop-2-en-1-one
CID 177023990

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-6-azabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one;2-[5-(oxolan-3-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol?
The IUPAC name of 1-[(1S)-6-azabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one;2-[5-(oxolan-3-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol (CID 177023273) is 1-[(1S)-6-azabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one;2-[5-(oxolan-3-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol.
What is the SMILES notation for 1-[(1S)-6-azabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one;2-[5-(oxolan-3-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol?
The canonical SMILES for 1-[(1S)-6-azabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one;2-[5-(oxolan-3-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol is C=CC(=O)N1C[C@@H]2CCCC21.Oc1ccccc1-c1cc2c(C3CCOC3)c[nH]c2nn1.
What is the InChIKey of 1-[(1S)-6-azabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one;2-[5-(oxolan-3-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol?
The InChIKey is XATSIWZLTLLAIE-IAAPHERYSA-N. The full InChI is InChI=1S/C16H15N3O2.C9H13NO/c20-15-4-2-1-3-11(15)14-7-12-13(10-5-6-21-9-10)8-17-16(12)19-18-14;1-2-9(11)10-6-7-4-3-5-8(7)10/h1-4,7-8,10,20H,5-6,9H2,(H,17,19);2,7-8H,1,3-6H2/t;7-,8?/m.0/s1.
What are the key properties of 1-[(1S)-6-azabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one;2-[5-(oxolan-3-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol?
1-[(1S)-6-azabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one;2-[5-(oxolan-3-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol has a molecular weight of 432.52 g/mol, XLogP of 4.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-6-azabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one;2-[5-(oxolan-3-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol is sourced from PubChem (CID 177023273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).