(E)-3-(6-amino-3-pyridinyl)-N-[(5-bromo-7-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;methane;[4-(piperidine-1-carbonyl)phenyl]boronic acid

C59H64BBrCl2N8O8 — CID 159513419

IUPAC(E)-3-(6-amino-3-pyridinyl)-N-[(5-bromo-7-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;methane;[4-(piperidine-1-carbonyl)phenyl]boronic acid
SMILESC.Nc1ccc(/C=C/C(=O)NCC2Cc3cc(-c4ccc(C(=O)N5CCCCC5)cc4)cc(Cl)c3O2)cn1.Nc1ccc(/C=C/C(=O)NCC2Cc3cc(Br)cc(Cl)c3O2)cn1.O=C(c1ccc(B(O)O)cc1)N1CCCCC1
InChIInChI=1S/C29H29ClN4O3.C17H15BrClN3O2.C12H16BNO3.CH4/c30-25-16-22(20-6-8-21(9-7-20)29(36)34-12-2-1-3-13-34)14-23-15-24(37-28(23)25)18-33-27(35)11-5-19-4-10-26(31)32-17-19;18-12-5-11-6-13(24-17(11)14(19)7-12)9-22-16(23)4-2-10-1-3-15(20)21-8-10;15-12(14-8-2-1-3-9-14)10-4-6-11(7-5-10)13(16)17;/h4-11,14,16-17,24H,1-3,12-13,15,18H2,(H2,31,32)(H,33,35);1-5,7-8,13H,6,9H2,(H2,20,21)(H,22,23);4-7,16-17H,1-3,8-9H2;1H4/b11-5+;4-2+;;
InChIKeyMAWRSHLJHZQNPR-CMVOSCNPSA-N
MW1174.83 g/mol
LogP8.58
Rot. Bonds12

About (E)-3-(6-amino-3-pyridinyl)-N-[(5-bromo-7-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;methane;[4-(piperidine-1-carbonyl)phenyl]boronic acid

(E)-3-(6-amino-3-pyridinyl)-N-[(5-bromo-7-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;methane;[4-(piperidine-1-carbonyl)phenyl]boronic acid (PubChem CID 159513419) has the molecular formula C59H64BBrCl2N8O8 and a molecular weight of 1174.83 g/mol. Its IUPAC name is (E)-3-(6-amino-3-pyridinyl)-N-[(5-bromo-7-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;methane;[4-(piperidine-1-carbonyl)phenyl]boronic acid.

Molecular Properties

Compound Name(E)-3-(6-amino-3-pyridinyl)-N-[(5-bromo-7-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;methane;[4-(piperidine-1-carbonyl)phenyl]boronic acid
PubChem CID159513419
Molecular FormulaC59H64BBrCl2N8O8
Molecular Weight1174.83 g/mol
Exact Mass1172.35
IUPAC Name(E)-3-(6-amino-3-pyridinyl)-N-[(5-bromo-7-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;methane;[4-(piperidine-1-carbonyl)phenyl]boronic acid
SMILESC.Nc1ccc(/C=C/C(=O)NCC2Cc3cc(-c4ccc(C(=O)N5CCCCC5)cc4)cc(Cl)c3O2)cn1.Nc1ccc(/C=C/C(=O)NCC2Cc3cc(Br)cc(Cl)c3O2)cn1.O=C(c1ccc(B(O)O)cc1)N1CCCCC1
InChIInChI=1S/C29H29ClN4O3.C17H15BrClN3O2.C12H16BNO3.CH4/c30-25-16-22(20-6-8-21(9-7-20)29(36)34-12-2-1-3-13-34)14-23-15-24(37-28(23)25)18-33-27(35)11-5-19-4-10-26(31)32-17-19;18-12-5-11-6-13(24-17(11)14(19)7-12)9-22-16(23)4-2-10-1-3-15(20)21-8-10;15-12(14-8-2-1-3-9-14)10-4-6-11(7-5-10)13(16)17;/h4-11,14,16-17,24H,1-3,12-13,15,18H2,(H2,31,32)(H,33,35);1-5,7-8,13H,6,9H2,(H2,20,21)(H,22,23);4-7,16-17H,1-3,8-9H2;1H4/b11-5+;4-2+;;
InChIKeyMAWRSHLJHZQNPR-CMVOSCNPSA-N
XLogP8.58
TPSA235.56 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001174.83
LogP ≤ 58.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (E)-3-(6-amino-3-pyridinyl)-N-[(5-bromo-7-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;methane;[4-(piperidine-1-carbonyl)phenyl]boronic acid with MolForge

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Launch Full Analysis

Related Compounds

(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(morpholine-4-carbonyl)pyrimidin-2-yl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 90196095
(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(3,3-difluoroazetidine-1-carbonyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 122441198
(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(3,3-difluoroazetidine-1-carbonyl)-3,5-difluorophenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 122441232
(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-fluoro-6-(morpholine-4-carbonyl)-3-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 90190295
(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-[2-[ethyl(2-methoxyethyl)amino]-2-oxoacetyl]phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 144636830
3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[2,3-difluoro-4-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 123709484
(E)-N-[[5-(5-acetylfuran-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-amino-3-pyridinyl)prop-2-enamide
CID 90196086
(E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-amino-3-pyridinyl)prop-2-enamide
CID 90190831
(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 90190789
3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(dimethylamino)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 123355933
3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[5-(morpholine-4-carbonyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 123650886
3-(6-amino-3-pyridinyl)-N-[[7-methyl-5-[4-(piperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 123612711

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[(5-bromo-7-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;methane;[4-(piperidine-1-carbonyl)phenyl]boronic acid?
The IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[(5-bromo-7-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;methane;[4-(piperidine-1-carbonyl)phenyl]boronic acid (CID 159513419) is (E)-3-(6-amino-3-pyridinyl)-N-[(5-bromo-7-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;methane;[4-(piperidine-1-carbonyl)phenyl]boronic acid.
What is the SMILES notation for (E)-3-(6-amino-3-pyridinyl)-N-[(5-bromo-7-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;methane;[4-(piperidine-1-carbonyl)phenyl]boronic acid?
The canonical SMILES for (E)-3-(6-amino-3-pyridinyl)-N-[(5-bromo-7-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;methane;[4-(piperidine-1-carbonyl)phenyl]boronic acid is C.Nc1ccc(/C=C/C(=O)NCC2Cc3cc(-c4ccc(C(=O)N5CCCCC5)cc4)cc(Cl)c3O2)cn1.Nc1ccc(/C=C/C(=O)NCC2Cc3cc(Br)cc(Cl)c3O2)cn1.O=C(c1ccc(B(O)O)cc1)N1CCCCC1.
What is the InChIKey of (E)-3-(6-amino-3-pyridinyl)-N-[(5-bromo-7-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;methane;[4-(piperidine-1-carbonyl)phenyl]boronic acid?
The InChIKey is MAWRSHLJHZQNPR-CMVOSCNPSA-N. The full InChI is InChI=1S/C29H29ClN4O3.C17H15BrClN3O2.C12H16BNO3.CH4/c30-25-16-22(20-6-8-21(9-7-20)29(36)34-12-2-1-3-13-34)14-23-15-24(37-28(23)25)18-33-27(35)11-5-19-4-10-26(31)32-17-19;18-12-5-11-6-13(24-17(11)14(19)7-12)9-22-16(23)4-2-10-1-3-15(20)21-8-10;15-12(14-8-2-1-3-9-14)10-4-6-11(7-5-10)13(16)17;/h4-11,14,16-17,24H,1-3,12-13,15,18H2,(H2,31,32)(H,33,35);1-5,7-8,13H,6,9H2,(H2,20,21)(H,22,23);4-7,16-17H,1-3,8-9H2;1H4/b11-5+;4-2+;;.
What are the key properties of (E)-3-(6-amino-3-pyridinyl)-N-[(5-bromo-7-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;methane;[4-(piperidine-1-carbonyl)phenyl]boronic acid?
(E)-3-(6-amino-3-pyridinyl)-N-[(5-bromo-7-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;methane;[4-(piperidine-1-carbonyl)phenyl]boronic acid has a molecular weight of 1174.83 g/mol, XLogP of 8.58, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-amino-3-pyridinyl)-N-[(5-bromo-7-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;methane;[4-(piperidine-1-carbonyl)phenyl]boronic acid is sourced from PubChem (CID 159513419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).