2-[(Z)-1-amino-2-(2-amino-4-methyl-1H-pyrrol-3-yl)ethenyl]phenol;(E)-4-(dimethylamino)-N-methyl-N-[(3S)-oxepan-3-yl]but-2-enamide

C26H39N5O3 — CID 177023176

IUPAC2-[(Z)-1-amino-2-(2-amino-4-methyl-1H-pyrrol-3-yl)ethenyl]phenol;(E)-4-(dimethylamino)-N-methyl-N-[(3S)-oxepan-3-yl]but-2-enamide
SMILESCN(C)C/C=C/C(=O)N(C)[C@H]1CCCCOC1.Cc1c[nH]c(N)c1/C=C(\N)c1ccccc1O
InChIInChI=1S/C13H15N3O.C13H24N2O2/c1-8-7-16-13(15)10(8)6-11(14)9-4-2-3-5-12(9)17;1-14(2)9-6-8-13(16)15(3)12-7-4-5-10-17-11-12/h2-7,16-17H,14-15H2,1H3;6,8,12H,4-5,7,9-11H2,1-3H3/b11-6-;8-6+/t;12-/m.0/s1
InChIKeyZEJICXJAADRNOW-XJHJFELDSA-N
MW469.63 g/mol
LogP3.20
Rot. Bonds6

About 2-[(Z)-1-amino-2-(2-amino-4-methyl-1H-pyrrol-3-yl)ethenyl]phenol;(E)-4-(dimethylamino)-N-methyl-N-[(3S)-oxepan-3-yl]but-2-enamide

2-[(Z)-1-amino-2-(2-amino-4-methyl-1H-pyrrol-3-yl)ethenyl]phenol;(E)-4-(dimethylamino)-N-methyl-N-[(3S)-oxepan-3-yl]but-2-enamide (PubChem CID 177023176) has the molecular formula C26H39N5O3 and a molecular weight of 469.63 g/mol. Its IUPAC name is 2-[(Z)-1-amino-2-(2-amino-4-methyl-1H-pyrrol-3-yl)ethenyl]phenol;(E)-4-(dimethylamino)-N-methyl-N-[(3S)-oxepan-3-yl]but-2-enamide.

Molecular Properties

Compound Name2-[(Z)-1-amino-2-(2-amino-4-methyl-1H-pyrrol-3-yl)ethenyl]phenol;(E)-4-(dimethylamino)-N-methyl-N-[(3S)-oxepan-3-yl]but-2-enamide
PubChem CID177023176
Molecular FormulaC26H39N5O3
Molecular Weight469.63 g/mol
Exact Mass469.31
IUPAC Name2-[(Z)-1-amino-2-(2-amino-4-methyl-1H-pyrrol-3-yl)ethenyl]phenol;(E)-4-(dimethylamino)-N-methyl-N-[(3S)-oxepan-3-yl]but-2-enamide
SMILESCN(C)C/C=C/C(=O)N(C)[C@H]1CCCCOC1.Cc1c[nH]c(N)c1/C=C(\N)c1ccccc1O
InChIInChI=1S/C13H15N3O.C13H24N2O2/c1-8-7-16-13(15)10(8)6-11(14)9-4-2-3-5-12(9)17;1-14(2)9-6-8-13(16)15(3)12-7-4-5-10-17-11-12/h2-7,16-17H,14-15H2,1H3;6,8,12H,4-5,7,9-11H2,1-3H3/b11-6-;8-6+/t;12-/m.0/s1
InChIKeyZEJICXJAADRNOW-XJHJFELDSA-N
XLogP3.20
TPSA120.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(Z)-1-amino-2-(2-amino-4-methyl-1H-pyrrol-3-yl)ethenyl]phenol;(E)-4-(dimethylamino)-N-methyl-N-[(3S)-oxepan-3-yl]but-2-enamide with MolForge

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Related Compounds

2-[(Z)-1-amino-2-(2-amino-4-methyl-1H-pyrrol-3-yl)ethenyl]phenol;but-3-en-2-one;ethane;methylcyclobutane;N-methylmethanamine;oxane
CID 177024033
(E)-N-[5-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-methyl-1H-pyrrol-2-yl]oxepan-3-yl]-N-methyl-4-morpholin-4-ylbut-2-enamide
CID 177022915
(E)-1-[7-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-methyl-1H-pyrrol-2-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-4-(dimethylamino)but-2-en-1-one
CID 177023356
2-[(Z)-1-amino-2-(2-amino-4-methyl-1H-pyrrol-3-yl)ethenyl]phenol;N-[(2R)-1-hydroxyhexan-2-yl]-N-methylprop-2-enamide
CID 177023350
2-[(Z)-1-amino-2-[2-amino-4-(oxolan-2-yl)-1H-pyrrol-3-yl]ethenyl]phenol
CID 177023028
2-[(Z)-1-amino-2-[2-amino-4-methyl-5-(3-methyloxan-4-yl)-1H-pyrrol-3-yl]ethenyl]phenol;prop-2-enamide
CID 177022755
N-[(4R)-4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-(3-hydroxypropyl)-1H-pyrrol-2-yl]-1-hydroxyhexan-2-yl]-N-methylprop-2-enamide;oxolane
CID 177023380
2-[(Z)-1-amino-2-(2-amino-4-butyl-1H-pyrrol-3-yl)ethenyl]phenol
CID 177022974
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-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
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

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-amino-2-(2-amino-4-methyl-1H-pyrrol-3-yl)ethenyl]phenol;(E)-4-(dimethylamino)-N-methyl-N-[(3S)-oxepan-3-yl]but-2-enamide?
The IUPAC name of 2-[(Z)-1-amino-2-(2-amino-4-methyl-1H-pyrrol-3-yl)ethenyl]phenol;(E)-4-(dimethylamino)-N-methyl-N-[(3S)-oxepan-3-yl]but-2-enamide (CID 177023176) is 2-[(Z)-1-amino-2-(2-amino-4-methyl-1H-pyrrol-3-yl)ethenyl]phenol;(E)-4-(dimethylamino)-N-methyl-N-[(3S)-oxepan-3-yl]but-2-enamide.
What is the SMILES notation for 2-[(Z)-1-amino-2-(2-amino-4-methyl-1H-pyrrol-3-yl)ethenyl]phenol;(E)-4-(dimethylamino)-N-methyl-N-[(3S)-oxepan-3-yl]but-2-enamide?
The canonical SMILES for 2-[(Z)-1-amino-2-(2-amino-4-methyl-1H-pyrrol-3-yl)ethenyl]phenol;(E)-4-(dimethylamino)-N-methyl-N-[(3S)-oxepan-3-yl]but-2-enamide is CN(C)C/C=C/C(=O)N(C)[C@H]1CCCCOC1.Cc1c[nH]c(N)c1/C=C(\N)c1ccccc1O.
What is the InChIKey of 2-[(Z)-1-amino-2-(2-amino-4-methyl-1H-pyrrol-3-yl)ethenyl]phenol;(E)-4-(dimethylamino)-N-methyl-N-[(3S)-oxepan-3-yl]but-2-enamide?
The InChIKey is ZEJICXJAADRNOW-XJHJFELDSA-N. The full InChI is InChI=1S/C13H15N3O.C13H24N2O2/c1-8-7-16-13(15)10(8)6-11(14)9-4-2-3-5-12(9)17;1-14(2)9-6-8-13(16)15(3)12-7-4-5-10-17-11-12/h2-7,16-17H,14-15H2,1H3;6,8,12H,4-5,7,9-11H2,1-3H3/b11-6-;8-6+/t;12-/m.0/s1.
What are the key properties of 2-[(Z)-1-amino-2-(2-amino-4-methyl-1H-pyrrol-3-yl)ethenyl]phenol;(E)-4-(dimethylamino)-N-methyl-N-[(3S)-oxepan-3-yl]but-2-enamide?
2-[(Z)-1-amino-2-(2-amino-4-methyl-1H-pyrrol-3-yl)ethenyl]phenol;(E)-4-(dimethylamino)-N-methyl-N-[(3S)-oxepan-3-yl]but-2-enamide has a molecular weight of 469.63 g/mol, XLogP of 3.20, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-amino-2-(2-amino-4-methyl-1H-pyrrol-3-yl)ethenyl]phenol;(E)-4-(dimethylamino)-N-methyl-N-[(3S)-oxepan-3-yl]but-2-enamide is sourced from PubChem (CID 177023176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).