3-(6-amino-3-pyridinyl)-N-[[7-methoxy-5-[4-(piperazine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide

C29H29N5O4 — CID 123198739

About 3-(6-amino-3-pyridinyl)-N-[[7-methoxy-5-[4-(piperazine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide

3-(6-amino-3-pyridinyl)-N-[[7-methoxy-5-[4-(piperazine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 123198739) has the molecular formula C29H29N5O4 and a molecular weight of 511.58 g/mol. Its IUPAC name is 3-(6-amino-3-pyridinyl)-N-[[7-methoxy-5-[4-(piperazine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(6-amino-3-pyridinyl)-N-[[7-methoxy-5-[4-(piperazine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide
• PubChem CID: 123198739
• Molecular Formula: C29H29N5O4
• Molecular Weight: 511.58 g/mol
• Exact Mass: 511.22
• IUPAC Name: 3-(6-amino-3-pyridinyl)-N-[[7-methoxy-5-[4-(piperazine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide
• SMILES: COc1cc(-c2ccc(C(=O)N3CCNCC3)cc2)cc2cc(CNC(=O)C=Cc3ccc(N)nc3)oc12
• InChI: InChI=1S/C29H29N5O4/c1-37-25-16-22(20-4-6-21(7-5-20)29(36)34-12-10-31-11-13-34)14-23-15-24(38-28(23)25)18-33-27(35)9-3-19-2-8-26(30)32-17-19/h2-9,14-17,31H,10-13,18H2,1H3,(H2,30,32)(H,33,35)
• InChIKey: OUNNODLUGAWKGU-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 122.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.58
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-3-pyridinyl)-N-[[7-methoxy-5-[4-(piperazine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide?

The IUPAC name of 3-(6-amino-3-pyridinyl)-N-[[7-methoxy-5-[4-(piperazine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 123198739) is 3-(6-amino-3-pyridinyl)-N-[[7-methoxy-5-[4-(piperazine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide.

What is the SMILES notation for 3-(6-amino-3-pyridinyl)-N-[[7-methoxy-5-[4-(piperazine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide?

The canonical SMILES for 3-(6-amino-3-pyridinyl)-N-[[7-methoxy-5-[4-(piperazine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide is COc1cc(-c2ccc(C(=O)N3CCNCC3)cc2)cc2cc(CNC(=O)C=Cc3ccc(N)nc3)oc12.

What is the InChIKey of 3-(6-amino-3-pyridinyl)-N-[[7-methoxy-5-[4-(piperazine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide?

The InChIKey is OUNNODLUGAWKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O4/c1-37-25-16-22(20-4-6-21(7-5-20)29(36)34-12-10-31-11-13-34)14-23-15-24(38-28(23)25)18-33-27(35)9-3-19-2-8-26(30)32-17-19/h2-9,14-17,31H,10-13,18H2,1H3,(H2,30,32)(H,33,35).

What are the key properties of 3-(6-amino-3-pyridinyl)-N-[[7-methoxy-5-[4-(piperazine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide?

3-(6-amino-3-pyridinyl)-N-[[7-methoxy-5-[4-(piperazine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 511.58 g/mol, XLogP of 3.46, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-amino-3-pyridinyl)-N-[[7-methoxy-5-[4-(piperazine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 123198739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).