2-(5-cyclohexyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)phenol;N-methylprop-2-enamide;oxane;pyrrolidine

C31H45N5O3 — CID 177023887

IUPAC2-(5-cyclohexyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)phenol;N-methylprop-2-enamide;oxane;pyrrolidine
SMILESC1CCNC1.C1CCOCC1.C=CC(=O)NC.Oc1ccccc1-c1cc2c(C3CCCCC3)c[nH]c2nn1
InChIInChI=1S/C18H19N3O.C5H10O.C4H7NO.C4H9N/c22-17-9-5-4-8-13(17)16-10-14-15(11-19-18(14)21-20-16)12-6-2-1-3-7-12;1-2-4-6-5-3-1;1-3-4(6)5-2;1-2-4-5-3-1/h4-5,8-12,22H,1-3,6-7H2,(H,19,21);1-5H2;3H,1H2,2H3,(H,5,6);5H,1-4H2
InChIKeyFSNFYWIUEDINQH-UHFFFAOYSA-N
MW535.73 g/mol
LogP5.85
Rot. Bonds3

About 2-(5-cyclohexyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)phenol;N-methylprop-2-enamide;oxane;pyrrolidine

2-(5-cyclohexyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)phenol;N-methylprop-2-enamide;oxane;pyrrolidine (PubChem CID 177023887) has the molecular formula C31H45N5O3 and a molecular weight of 535.73 g/mol. Its IUPAC name is 2-(5-cyclohexyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)phenol;N-methylprop-2-enamide;oxane;pyrrolidine.

Molecular Properties

Compound Name2-(5-cyclohexyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)phenol;N-methylprop-2-enamide;oxane;pyrrolidine
PubChem CID177023887
Molecular FormulaC31H45N5O3
Molecular Weight535.73 g/mol
Exact Mass535.35
IUPAC Name2-(5-cyclohexyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)phenol;N-methylprop-2-enamide;oxane;pyrrolidine
SMILESC1CCNC1.C1CCOCC1.C=CC(=O)NC.Oc1ccccc1-c1cc2c(C3CCCCC3)c[nH]c2nn1
InChIInChI=1S/C18H19N3O.C5H10O.C4H7NO.C4H9N/c22-17-9-5-4-8-13(17)16-10-14-15(11-19-18(14)21-20-16)12-6-2-1-3-7-12;1-2-4-6-5-3-1;1-3-4(6)5-2;1-2-4-5-3-1/h4-5,8-12,22H,1-3,6-7H2,(H,19,21);1-5H2;3H,1H2,2H3,(H,5,6);5H,1-4H2
InChIKeyFSNFYWIUEDINQH-UHFFFAOYSA-N
XLogP5.85
TPSA112.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.73
LogP ≤ 55.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]piperidin-1-yl]ethanone
CID 163374374
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
2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]azetidin-1-yl]-2-oxoacetic acid
CID 163374448
2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]azetidin-1-yl]-N,N-dimethylacetamide
CID 163374336
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
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-acetyl-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]prop-2-en-1-one
CID 177023470
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-[(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
2-[5-[1-[5-(3-aminopropyl)pyrimidin-2-yl]piperidin-4-yl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol
CID 155391876
1-(3-fluoropyrrolidin-1-yl)prop-2-en-1-one;2-[5-(3-methoxypropyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]phenol
CID 177023763
2-(5-chloro-7H-pyrrolo[2,3-c]pyridazin-3-yl)phenol
CID 163374209

Frequently Asked Questions

What is the IUPAC name of 2-(5-cyclohexyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)phenol;N-methylprop-2-enamide;oxane;pyrrolidine?
The IUPAC name of 2-(5-cyclohexyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)phenol;N-methylprop-2-enamide;oxane;pyrrolidine (CID 177023887) is 2-(5-cyclohexyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)phenol;N-methylprop-2-enamide;oxane;pyrrolidine.
What is the SMILES notation for 2-(5-cyclohexyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)phenol;N-methylprop-2-enamide;oxane;pyrrolidine?
The canonical SMILES for 2-(5-cyclohexyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)phenol;N-methylprop-2-enamide;oxane;pyrrolidine is C1CCNC1.C1CCOCC1.C=CC(=O)NC.Oc1ccccc1-c1cc2c(C3CCCCC3)c[nH]c2nn1.
What is the InChIKey of 2-(5-cyclohexyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)phenol;N-methylprop-2-enamide;oxane;pyrrolidine?
The InChIKey is FSNFYWIUEDINQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O.C5H10O.C4H7NO.C4H9N/c22-17-9-5-4-8-13(17)16-10-14-15(11-19-18(14)21-20-16)12-6-2-1-3-7-12;1-2-4-6-5-3-1;1-3-4(6)5-2;1-2-4-5-3-1/h4-5,8-12,22H,1-3,6-7H2,(H,19,21);1-5H2;3H,1H2,2H3,(H,5,6);5H,1-4H2.
What are the key properties of 2-(5-cyclohexyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)phenol;N-methylprop-2-enamide;oxane;pyrrolidine?
2-(5-cyclohexyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)phenol;N-methylprop-2-enamide;oxane;pyrrolidine has a molecular weight of 535.73 g/mol, XLogP of 5.85, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyclohexyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)phenol;N-methylprop-2-enamide;oxane;pyrrolidine is sourced from PubChem (CID 177023887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).