(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(piperazine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-chloro-1-benzofuran-5-yl]benzoic acid;piperidine

C57H55Cl2N9O7 — CID 158856645

About (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(piperazine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-chloro-1-benzofuran-5-yl]benzoic acid;piperidine

(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(piperazine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-chloro-1-benzofuran-5-yl]benzoic acid;piperidine (PubChem CID 158856645) has the molecular formula C57H55Cl2N9O7 and a molecular weight of 1049.03 g/mol. Its IUPAC name is (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(piperazine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-chloro-1-benzofuran-5-yl]benzoic acid;piperidine.

Molecular Properties

• Compound Name: (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(piperazine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-chloro-1-benzofuran-5-yl]benzoic acid;piperidine
• PubChem CID: 158856645
• Molecular Formula: C57H55Cl2N9O7
• Molecular Weight: 1049.03 g/mol
• Exact Mass: 1047.36
• IUPAC Name: (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(piperazine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-chloro-1-benzofuran-5-yl]benzoic acid;piperidine
• SMILES: C1CCNCC1.Nc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCNCC5)cc4)cc(Cl)c3o2)cn1.Nc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)O)cc4)cc(Cl)c3o2)cn1
• InChI: InChI=1S/C28H26ClN5O3.C24H18ClN3O4.C5H11N/c29-24-15-21(19-3-5-20(6-4-19)28(36)34-11-9-31-10-12-34)13-22-14-23(37-27(22)24)17-33-26(35)8-2-18-1-7-25(30)32-16-18;25-20-11-17(15-3-5-16(6-4-15)24(30)31)9-18-10-19(32-23(18)20)13-28-22(29)8-2-14-1-7-21(26)27-12-14;1-2-4-6-5-3-1/h1-8,13-16,31H,9-12,17H2,(H2,30,32)(H,33,35);1-12H,13H2,(H2,26,27)(H,28,29)(H,30,31);6H,1-5H2/b2*8-2+
• InChIKey: JADFTQZWBZOYSV-IYZYVRMPSA-N
• XLogP: 9.62
• TPSA: 243.97 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1049.03
LogP ≤ 5	9.62
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(piperazine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-chloro-1-benzofuran-5-yl]benzoic acid;piperidine?

The IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(piperazine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-chloro-1-benzofuran-5-yl]benzoic acid;piperidine (CID 158856645) is (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(piperazine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-chloro-1-benzofuran-5-yl]benzoic acid;piperidine.

What is the SMILES notation for (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(piperazine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-chloro-1-benzofuran-5-yl]benzoic acid;piperidine?

The canonical SMILES for (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(piperazine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-chloro-1-benzofuran-5-yl]benzoic acid;piperidine is C1CCNCC1.Nc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCNCC5)cc4)cc(Cl)c3o2)cn1.Nc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)O)cc4)cc(Cl)c3o2)cn1.

What is the InChIKey of (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(piperazine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-chloro-1-benzofuran-5-yl]benzoic acid;piperidine?

The InChIKey is JADFTQZWBZOYSV-IYZYVRMPSA-N. The full InChI is InChI=1S/C28H26ClN5O3.C24H18ClN3O4.C5H11N/c29-24-15-21(19-3-5-20(6-4-19)28(36)34-11-9-31-10-12-34)13-22-14-23(37-27(22)24)17-33-26(35)8-2-18-1-7-25(30)32-16-18;25-20-11-17(15-3-5-16(6-4-15)24(30)31)9-18-10-19(32-23(18)20)13-28-22(29)8-2-14-1-7-21(26)27-12-14;1-2-4-6-5-3-1/h1-8,13-16,31H,9-12,17H2,(H2,30,32)(H,33,35);1-12H,13H2,(H2,26,27)(H,28,29)(H,30,31);6H,1-5H2/b2*8-2+;.

What are the key properties of (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(piperazine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-chloro-1-benzofuran-5-yl]benzoic acid;piperidine?

(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(piperazine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-chloro-1-benzofuran-5-yl]benzoic acid;piperidine has a molecular weight of 1049.03 g/mol, XLogP of 9.62, 12 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(piperazine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide;4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-chloro-1-benzofuran-5-yl]benzoic acid;piperidine is sourced from PubChem (CID 158856645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).