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

C25H26N4O3 — CID 177022843

IUPAC1-[(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
SMILESC=CC(=O)N1C[C@H]2CC[C@@H](c3[nH]c4nnc(-c5ccccc5O)cc4c3[C@@H]3CCOC3)[C@H]21
InChIInChI=1S/C25H26N4O3/c1-2-21(31)29-12-14-7-8-17(24(14)29)23-22(15-9-10-32-13-15)18-11-19(27-28-25(18)26-23)16-5-3-4-6-20(16)30/h2-6,11,14-15,17,24,30H,1,7-10,12-13H2,(H,26,28)/t14-,15-,17+,24+/m1/s1
InChIKeyXAQIOBFGJILSCV-RVOSNRBYSA-N
MW430.51 g/mol
LogP3.72
Rot. Bonds4

About 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

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 (PubChem CID 177022843) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID177022843
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name1-[(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
SMILESC=CC(=O)N1C[C@H]2CC[C@@H](c3[nH]c4nnc(-c5ccccc5O)cc4c3[C@@H]3CCOC3)[C@H]21
InChIInChI=1S/C25H26N4O3/c1-2-21(31)29-12-14-7-8-17(24(14)29)23-22(15-9-10-32-13-15)18-11-19(27-28-25(18)26-23)16-5-3-4-6-20(16)30/h2-6,11,14-15,17,24,30H,1,7-10,12-13H2,(H,26,28)/t14-,15-,17+,24+/m1/s1
InChIKeyXAQIOBFGJILSCV-RVOSNRBYSA-N
XLogP3.72
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[(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
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
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
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
4-[6-(1-formylazetidin-3-yl)-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]cyclohexane-1-carboxamide
CID 177024010
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,4S)-4-fluoro-3-[3-(2-hydroxyphenyl)-5-methyl-7H-pyrrolo[2,3-c]pyridazin-6-yl]piperidin-1-yl]prop-2-en-1-one
CID 177024072
1-[3-[3-(2-hydroxyphenyl)-5-[(3R)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]prop-2-en-1-one
CID 177023816
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1C[C@H]2CC[C@@H](c3[nH]c4nnc(-c5ccccc5O)cc4c3[C@@H]3CCOC3)[C@H]21.
What is the InChIKey of 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?
The InChIKey is XAQIOBFGJILSCV-RVOSNRBYSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-2-21(31)29-12-14-7-8-17(24(14)29)23-22(15-9-10-32-13-15)18-11-19(27-28-25(18)26-23)16-5-3-4-6-20(16)30/h2-6,11,14-15,17,24,30H,1,7-10,12-13H2,(H,26,28)/t14-,15-,17+,24+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 430.51 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177022843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).