N-(2-methyl-1-benzofuran-5-yl)-3-oxo-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-pyridin-4-ylpropanimidamide

C29H33N5O4 — CID 91562121

About N-(2-methyl-1-benzofuran-5-yl)-3-oxo-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-pyridin-4-ylpropanimidamide

N-(2-methyl-1-benzofuran-5-yl)-3-oxo-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-pyridin-4-ylpropanimidamide (PubChem CID 91562121) has the molecular formula C29H33N5O4 and a molecular weight of 515.61 g/mol. Its IUPAC name is N-(2-methyl-1-benzofuran-5-yl)-3-oxo-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-pyridin-4-ylpropanimidamide.

Molecular Properties

• Compound Name: N-(2-methyl-1-benzofuran-5-yl)-3-oxo-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-pyridin-4-ylpropanimidamide
• PubChem CID: 91562121
• Molecular Formula: C29H33N5O4
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.25
• IUPAC Name: N-(2-methyl-1-benzofuran-5-yl)-3-oxo-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-pyridin-4-ylpropanimidamide
• SMILES: Cc1cc2cc(N/C(CC(=O)c3ccncc3)=N/[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
• InChI: InChI=1S/C29H33N5O4/c1-20-16-22-17-23(7-8-26(22)38-20)31-27(18-25(35)21-9-11-30-12-10-21)32-24-6-2-3-15-34(29(24)37)19-28(36)33-13-4-5-14-33/h7-12,16-17,24H,2-6,13-15,18-19H2,1H3,(H,31,32)/t24-/m0/s1
• InChIKey: WYVSNZQNXZJXDQ-DEOSSOPVSA-N
• XLogP: 4.22
• TPSA: 108.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-1-benzofuran-5-yl)-3-oxo-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-pyridin-4-ylpropanimidamide?

The IUPAC name of N-(2-methyl-1-benzofuran-5-yl)-3-oxo-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-pyridin-4-ylpropanimidamide (CID 91562121) is N-(2-methyl-1-benzofuran-5-yl)-3-oxo-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-pyridin-4-ylpropanimidamide.

What is the SMILES notation for N-(2-methyl-1-benzofuran-5-yl)-3-oxo-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-pyridin-4-ylpropanimidamide?

The canonical SMILES for N-(2-methyl-1-benzofuran-5-yl)-3-oxo-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-pyridin-4-ylpropanimidamide is Cc1cc2cc(N/C(CC(=O)c3ccncc3)=N/[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1.

What is the InChIKey of N-(2-methyl-1-benzofuran-5-yl)-3-oxo-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-pyridin-4-ylpropanimidamide?

The InChIKey is WYVSNZQNXZJXDQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H33N5O4/c1-20-16-22-17-23(7-8-26(22)38-20)31-27(18-25(35)21-9-11-30-12-10-21)32-24-6-2-3-15-34(29(24)37)19-28(36)33-13-4-5-14-33/h7-12,16-17,24H,2-6,13-15,18-19H2,1H3,(H,31,32)/t24-/m0/s1.

What are the key properties of N-(2-methyl-1-benzofuran-5-yl)-3-oxo-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-pyridin-4-ylpropanimidamide?

N-(2-methyl-1-benzofuran-5-yl)-3-oxo-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-pyridin-4-ylpropanimidamide has a molecular weight of 515.61 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methyl-1-benzofuran-5-yl)-3-oxo-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-pyridin-4-ylpropanimidamide is sourced from PubChem (CID 91562121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).