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

C30H30N4O3 — CID 123612711

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

3-(6-amino-3-pyridinyl)-N-[[7-methyl-5-[4-(piperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 123612711) has the molecular formula C30H30N4O3 and a molecular weight of 494.60 g/mol. Its IUPAC name is 3-(6-amino-3-pyridinyl)-N-[[7-methyl-5-[4-(piperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(6-amino-3-pyridinyl)-N-[[7-methyl-5-[4-(piperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide
• PubChem CID: 123612711
• Molecular Formula: C30H30N4O3
• Molecular Weight: 494.60 g/mol
• Exact Mass: 494.23
• IUPAC Name: 3-(6-amino-3-pyridinyl)-N-[[7-methyl-5-[4-(piperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide
• SMILES: Cc1cc(-c2ccc(C(=O)N3CCCCC3)cc2)cc2cc(CNC(=O)C=Cc3ccc(N)nc3)oc12
• InChI: InChI=1S/C30H30N4O3/c1-20-15-24(22-7-9-23(10-8-22)30(36)34-13-3-2-4-14-34)16-25-17-26(37-29(20)25)19-33-28(35)12-6-21-5-11-27(31)32-18-21/h5-12,15-18H,2-4,13-14,19H2,1H3,(H2,31,32)(H,33,35)
• InChIKey: GUECDOUYDYBQKT-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 101.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.60
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-methyl-5-[4-(piperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide?

The IUPAC name of 3-(6-amino-3-pyridinyl)-N-[[7-methyl-5-[4-(piperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 123612711) is 3-(6-amino-3-pyridinyl)-N-[[7-methyl-5-[4-(piperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide.

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

The canonical SMILES for 3-(6-amino-3-pyridinyl)-N-[[7-methyl-5-[4-(piperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide is Cc1cc(-c2ccc(C(=O)N3CCCCC3)cc2)cc2cc(CNC(=O)C=Cc3ccc(N)nc3)oc12.

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

The InChIKey is GUECDOUYDYBQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O3/c1-20-15-24(22-7-9-23(10-8-22)30(36)34-13-3-2-4-14-34)16-25-17-26(37-29(20)25)19-33-28(35)12-6-21-5-11-27(31)32-18-21/h5-12,15-18H,2-4,13-14,19H2,1H3,(H2,31,32)(H,33,35).

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

3-(6-amino-3-pyridinyl)-N-[[7-methyl-5-[4-(piperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 494.60 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-amino-3-pyridinyl)-N-[[7-methyl-5-[4-(piperidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 123612711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).