(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

C28H39N5O4 — CID 177022915

IUPAC(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
SMILESCc1c(C2CCOCC(N(C)C(=O)/C=C/CN3CCOCC3)C2)[nH]c(N)c1/C=C(\N)c1ccccc1O
InChIInChI=1S/C28H39N5O4/c1-19-23(17-24(29)22-6-3-4-7-25(22)34)28(30)31-27(19)20-9-13-37-18-21(16-20)32(2)26(35)8-5-10-33-11-14-36-15-12-33/h3-8,17,20-21,31,34H,9-16,18,29-30H2,1-2H3/b8-5+,24-17-
InChIKeySFHJQVJBVAEBGX-AUWRXAEVSA-N
MW509.65 g/mol
LogP2.68
Rot. Bonds7

About (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

(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 (PubChem CID 177022915) has the molecular formula C28H39N5O4 and a molecular weight of 509.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177022915
Molecular FormulaC28H39N5O4
Molecular Weight509.65 g/mol
Exact Mass509.30
IUPAC Name(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
SMILESCc1c(C2CCOCC(N(C)C(=O)/C=C/CN3CCOCC3)C2)[nH]c(N)c1/C=C(\N)c1ccccc1O
InChIInChI=1S/C28H39N5O4/c1-19-23(17-24(29)22-6-3-4-7-25(22)34)28(30)31-27(19)20-9-13-37-18-21(16-20)32(2)26(35)8-5-10-33-11-14-36-15-12-33/h3-8,17,20-21,31,34H,9-16,18,29-30H2,1-2H3/b8-5+,24-17-
InChIKeySFHJQVJBVAEBGX-AUWRXAEVSA-N
XLogP2.68
TPSA130.07 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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;(E)-4-(dimethylamino)-N-methyl-N-[(3S)-oxepan-3-yl]but-2-enamide
CID 177023176
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
2-[(Z)-1-amino-2-[2-amino-4-[(2R)-1-morpholin-4-ylpropan-2-yl]-5-(oxan-4-yl)-1H-pyrrol-3-yl]ethenyl]phenol
CID 177022750
N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclohexyl]-N-methyl-4-morpholin-4-ylbut-2-enamide
CID 171147093
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-amino-N-methyl-N-(oxolan-3-yl)benzamide;hydrochloride
CID 119945295
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
(E)-3-(3-aminophenyl)-N-methyl-N-(oxolan-3-yl)prop-2-enamide
CID 82738879
2-[(Z)-1-amino-2-(2-amino-4-ethyl-5-methyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl)ethenyl]phenol
CID 166458257
(E)-4-morpholin-4-ylbut-2-enoic acid
CID 22466617
2-(2-hydroxyphenyl)-N-methyl-N-(oxolan-3-yl)acetamide
CID 80717573

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1c(C2CCOCC(N(C)C(=O)/C=C/CN3CCOCC3)C2)[nH]c(N)c1/C=C(\N)c1ccccc1O.
What is the InChIKey of (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?
The InChIKey is SFHJQVJBVAEBGX-AUWRXAEVSA-N. The full InChI is InChI=1S/C28H39N5O4/c1-19-23(17-24(29)22-6-3-4-7-25(22)34)28(30)31-27(19)20-9-13-37-18-21(16-20)32(2)26(35)8-5-10-33-11-14-36-15-12-33/h3-8,17,20-21,31,34H,9-16,18,29-30H2,1-2H3/b8-5+,24-17-.
What are the key properties of (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?
(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 has a molecular weight of 509.65 g/mol, XLogP of 2.68, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177022915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).