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

C20H22N4O2 — CID 177023240

IUPAC1-[(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
SMILESC=CC(=O)N1CC2C[C@@H]2C1c1cc(/C=C(\N)c2ccccc2O)c(N)[nH]1
InChIInChI=1S/C20H22N4O2/c1-2-18(26)24-10-12-7-14(12)19(24)16-9-11(20(22)23-16)8-15(21)13-5-3-4-6-17(13)25/h2-6,8-9,12,14,19,23,25H,1,7,10,21-22H2/b15-8-/t12?,14-,19?/m0/s1
InChIKeyBZODYXGREXOSDN-LDCHSSBZSA-N
MW350.42 g/mol
LogP2.46
Rot. Bonds4

About 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

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 (PubChem CID 177023240) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID177023240
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name1-[(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
SMILESC=CC(=O)N1CC2C[C@@H]2C1c1cc(/C=C(\N)c2ccccc2O)c(N)[nH]1
InChIInChI=1S/C20H22N4O2/c1-2-18(26)24-10-12-7-14(12)19(24)16-9-11(20(22)23-16)8-15(21)13-5-3-4-6-17(13)25/h2-6,8-9,12,14,19,23,25H,1,7,10,21-22H2/b15-8-/t12?,14-,19?/m0/s1
InChIKeyBZODYXGREXOSDN-LDCHSSBZSA-N
XLogP2.46
TPSA108.37 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.46
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

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-[(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
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-5-methyl-1H-pyrrol-3-yl)ethenyl]phenol;1-(3-fluoropyrrolidin-1-yl)prop-2-en-1-one
CID 177022767
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
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-5-[(3S)-1-hydroxypentan-3-yl]-1H-pyrrol-3-yl]ethenyl]phenol;prop-2-enamide
CID 177024025
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
1-[3-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-bromo-1H-pyrrol-2-yl]pyrrolidin-1-yl]prop-2-en-1-one;methanol
CID 177023263
2-[(Z)-1-amino-2-(2-amino-1H-pyrrol-3-yl)ethenyl]phenol;oxolane;1-pyrrolidin-1-ylprop-2-en-1-one
CID 177024031
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-5-methyl-1H-pyrrol-3-yl)ethenyl]phenol;1-(azetidin-1-yl)prop-2-en-1-one
CID 177023819

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1CC2C[C@@H]2C1c1cc(/C=C(\N)c2ccccc2O)c(N)[nH]1.
What is the InChIKey of 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?
The InChIKey is BZODYXGREXOSDN-LDCHSSBZSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-2-18(26)24-10-12-7-14(12)19(24)16-9-11(20(22)23-16)8-15(21)13-5-3-4-6-17(13)25/h2-6,8-9,12,14,19,23,25H,1,7,10,21-22H2/b15-8-/t12?,14-,19?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 350.42 g/mol, XLogP of 2.46, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177023240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).