(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

C26H35N5O3 — CID 177023356

IUPAC(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
SMILESCc1c(C2CC3COCC(C2)N3C(=O)/C=C/CN(C)C)[nH]c(N)c1/C=C(\N)c1ccccc1O
InChIInChI=1S/C26H35N5O3/c1-16-21(13-22(27)20-7-4-5-8-23(20)32)26(28)29-25(16)17-11-18-14-34-15-19(12-17)31(18)24(33)9-6-10-30(2)3/h4-9,13,17-19,29,32H,10-12,14-15,27-28H2,1-3H3/b9-6+,22-13-
InChIKeyJWJDNFLAEQUWJV-VTKRUPEJSA-N
MW465.60 g/mol
LogP2.66
Rot. Bonds6

About (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

(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 (PubChem CID 177023356) has the molecular formula C26H35N5O3 and a molecular weight of 465.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177023356
Molecular FormulaC26H35N5O3
Molecular Weight465.60 g/mol
Exact Mass465.27
IUPAC Name(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
SMILESCc1c(C2CC3COCC(C2)N3C(=O)/C=C/CN(C)C)[nH]c(N)c1/C=C(\N)c1ccccc1O
InChIInChI=1S/C26H35N5O3/c1-16-21(13-22(27)20-7-4-5-8-23(20)32)26(28)29-25(16)17-11-18-14-34-15-19(12-17)31(18)24(33)9-6-10-30(2)3/h4-9,13,17-19,29,32H,10-12,14-15,27-28H2,1-3H3/b9-6+,22-13-
InChIKeyJWJDNFLAEQUWJV-VTKRUPEJSA-N
XLogP2.66
TPSA120.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

1-[4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-methyl-1H-pyrrol-2-yl]-2-(hydroxymethyl)-6-methylpiperidin-1-yl]prop-2-en-1-one;methanol
CID 177024002
(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
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-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-(1-methylpyrrolidin-3-yl)-1H-pyrrol-3-yl]ethenyl]phenol;ethane;prop-2-enal
CID 177023703
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
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
N-[4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-methyl-1H-pyrrol-2-yl]-1-hydroxyhexan-2-yl]-N-methylprop-2-enamide
CID 177024138
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
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
2-[(Z)-1-amino-2-[(4S)-2-amino-4-methyl-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol
CID 167284551
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1c(C2CC3COCC(C2)N3C(=O)/C=C/CN(C)C)[nH]c(N)c1/C=C(\N)c1ccccc1O.
What is the InChIKey of (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?
The InChIKey is JWJDNFLAEQUWJV-VTKRUPEJSA-N. The full InChI is InChI=1S/C26H35N5O3/c1-16-21(13-22(27)20-7-4-5-8-23(20)32)26(28)29-25(16)17-11-18-14-34-15-19(12-17)31(18)24(33)9-6-10-30(2)3/h4-9,13,17-19,29,32H,10-12,14-15,27-28H2,1-3H3/b9-6+,22-13-.
What are the key properties of (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?
(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 has a molecular weight of 465.60 g/mol, XLogP of 2.66, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177023356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).