2-[(Z)-1-amino-2-(2-amino-5-methyl-1H-pyrrol-3-yl)ethenyl]phenol;1-(2-azaspiro[3.3]heptan-2-yl)prop-2-en-1-one

C22H28N4O2 — CID 177023113

IUPAC2-[(Z)-1-amino-2-(2-amino-5-methyl-1H-pyrrol-3-yl)ethenyl]phenol;1-(2-azaspiro[3.3]heptan-2-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CCC2)C1.Cc1cc(/C=C(\N)c2ccccc2O)c(N)[nH]1
InChIInChI=1S/C13H15N3O.C9H13NO/c1-8-6-9(13(15)16-8)7-11(14)10-4-2-3-5-12(10)17;1-2-8(11)10-6-9(7-10)4-3-5-9/h2-7,16-17H,14-15H2,1H3;2H,1,3-7H2/b11-7-;
InChIKeyLUJTXPHXYNZORW-AJULUCINSA-N
MW380.49 g/mol
LogP3.25
Rot. Bonds3

About 2-[(Z)-1-amino-2-(2-amino-5-methyl-1H-pyrrol-3-yl)ethenyl]phenol;1-(2-azaspiro[3.3]heptan-2-yl)prop-2-en-1-one

2-[(Z)-1-amino-2-(2-amino-5-methyl-1H-pyrrol-3-yl)ethenyl]phenol;1-(2-azaspiro[3.3]heptan-2-yl)prop-2-en-1-one (PubChem CID 177023113) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 2-[(Z)-1-amino-2-(2-amino-5-methyl-1H-pyrrol-3-yl)ethenyl]phenol;1-(2-azaspiro[3.3]heptan-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name2-[(Z)-1-amino-2-(2-amino-5-methyl-1H-pyrrol-3-yl)ethenyl]phenol;1-(2-azaspiro[3.3]heptan-2-yl)prop-2-en-1-one
PubChem CID177023113
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name2-[(Z)-1-amino-2-(2-amino-5-methyl-1H-pyrrol-3-yl)ethenyl]phenol;1-(2-azaspiro[3.3]heptan-2-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CCC2)C1.Cc1cc(/C=C(\N)c2ccccc2O)c(N)[nH]1
InChIInChI=1S/C13H15N3O.C9H13NO/c1-8-6-9(13(15)16-8)7-11(14)10-4-2-3-5-12(10)17;1-2-8(11)10-6-9(7-10)4-3-5-9/h2-7,16-17H,14-15H2,1H3;2H,1,3-7H2/b11-7-;
InChIKeyLUJTXPHXYNZORW-AJULUCINSA-N
XLogP3.25
TPSA108.37 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(Z)-1-amino-2-(2-amino-5-methyl-1H-pyrrol-3-yl)ethenyl]phenol;1-(3-fluoropyrrolidin-1-yl)prop-2-en-1-one
CID 177022767
1-[2-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1H-pyrrol-2-yl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 177023514
2-[(Z)-1-amino-2-(2-amino-4-bromo-5-methyl-1H-pyrrol-3-yl)ethenyl]phenol;1-(azetidin-1-yl)prop-2-en-1-one
CID 177023819
1-[(2R,5S)-5-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1H-pyrrol-2-yl]-2-methylpiperidin-1-yl]prop-2-en-1-one
CID 177023419
1-[4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-en-1-one
CID 177023579
1-[(1S)-2-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1H-pyrrol-2-yl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one
CID 177023240
2-[(Z)-1-amino-2-(2-amino-1H-pyrrol-3-yl)ethenyl]phenol;oxolane;1-pyrrolidin-1-ylprop-2-en-1-one
CID 177024031
4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1H-pyrrol-2-yl]piperidine-1-carbaldehyde;prop-1-ene
CID 177022871
2-[(Z)-1-amino-2-(2-amino-1H-pyrrol-3-yl)ethenyl]phenol;pyridine;1-pyrrolidin-1-ylprop-2-en-1-one
CID 177023079
2-[(Z)-1-amino-2-(2-amino-4-bromo-1H-pyrrol-3-yl)ethenyl]phenol;ethane;methanol;1-pyrrolidin-1-ylprop-2-en-1-one
CID 177023018
2-[(Z)-1-amino-2-(2-amino-4-chloro-1H-pyrrol-3-yl)ethenyl]phenol;1-pyrrolidin-1-ylprop-2-en-1-one
CID 177023195
1-[3-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-chloro-1H-pyrrol-2-yl]pyrrolidin-1-yl]prop-2-en-1-one;methanol
CID 177022895

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-amino-2-(2-amino-5-methyl-1H-pyrrol-3-yl)ethenyl]phenol;1-(2-azaspiro[3.3]heptan-2-yl)prop-2-en-1-one?
The IUPAC name of 2-[(Z)-1-amino-2-(2-amino-5-methyl-1H-pyrrol-3-yl)ethenyl]phenol;1-(2-azaspiro[3.3]heptan-2-yl)prop-2-en-1-one (CID 177023113) is 2-[(Z)-1-amino-2-(2-amino-5-methyl-1H-pyrrol-3-yl)ethenyl]phenol;1-(2-azaspiro[3.3]heptan-2-yl)prop-2-en-1-one.
What is the SMILES notation for 2-[(Z)-1-amino-2-(2-amino-5-methyl-1H-pyrrol-3-yl)ethenyl]phenol;1-(2-azaspiro[3.3]heptan-2-yl)prop-2-en-1-one?
The canonical SMILES for 2-[(Z)-1-amino-2-(2-amino-5-methyl-1H-pyrrol-3-yl)ethenyl]phenol;1-(2-azaspiro[3.3]heptan-2-yl)prop-2-en-1-one is C=CC(=O)N1CC2(CCC2)C1.Cc1cc(/C=C(\N)c2ccccc2O)c(N)[nH]1.
What is the InChIKey of 2-[(Z)-1-amino-2-(2-amino-5-methyl-1H-pyrrol-3-yl)ethenyl]phenol;1-(2-azaspiro[3.3]heptan-2-yl)prop-2-en-1-one?
The InChIKey is LUJTXPHXYNZORW-AJULUCINSA-N. The full InChI is InChI=1S/C13H15N3O.C9H13NO/c1-8-6-9(13(15)16-8)7-11(14)10-4-2-3-5-12(10)17;1-2-8(11)10-6-9(7-10)4-3-5-9/h2-7,16-17H,14-15H2,1H3;2H,1,3-7H2/b11-7-;.
What are the key properties of 2-[(Z)-1-amino-2-(2-amino-5-methyl-1H-pyrrol-3-yl)ethenyl]phenol;1-(2-azaspiro[3.3]heptan-2-yl)prop-2-en-1-one?
2-[(Z)-1-amino-2-(2-amino-5-methyl-1H-pyrrol-3-yl)ethenyl]phenol;1-(2-azaspiro[3.3]heptan-2-yl)prop-2-en-1-one has a molecular weight of 380.49 g/mol, XLogP of 3.25, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-amino-2-(2-amino-5-methyl-1H-pyrrol-3-yl)ethenyl]phenol;1-(2-azaspiro[3.3]heptan-2-yl)prop-2-en-1-one is sourced from PubChem (CID 177023113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).