2-methoxy-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-4-carboxamide

About 2-methoxy-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-4-carboxamide

2-methoxy-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-4-carboxamide (PubChem CID 20690950) has the molecular formula C29H34N6O5 and a molecular weight of 546.63 g/mol. Its IUPAC name is 2-methoxy-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name	2-methoxy-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-4-carboxamide
PubChem CID	20690950
Molecular Formula	C29H34N6O5
Molecular Weight	546.63 g/mol
Exact Mass	546.26
IUPAC Name	2-methoxy-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-4-carboxamide
SMILES	COc1cc(C(=O)N/C(=N\C2CCCCN(CC(=O)N3CCCC3)C2=O)Nc2ccc3oc(C)cc3c2)ccn1
InChI	InChI=1S/C29H34N6O5/c1-19-15-21-16-22(8-9-24(21)40-19)31-29(33-27(37)20-10-11-30-25(17-20)39-2)32-23-7-3-4-14-35(28(23)38)18-26(36)34-12-5-6-13-34/h8-11,15-17,23H,3-7,12-14,18H2,1-2H3,(H2,31,32,33,37)
InChIKey	WLQQSNNZFWDYFW-UHFFFAOYSA-N
XLogP	3.35
TPSA	129.37 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.63
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-4-carboxamide?

The IUPAC name of 2-methoxy-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-4-carboxamide (CID 20690950) is 2-methoxy-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-4-carboxamide.

What is the SMILES notation for 2-methoxy-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-4-carboxamide?

The canonical SMILES for 2-methoxy-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-4-carboxamide is COc1cc(C(=O)N/C(=N\C2CCCCN(CC(=O)N3CCCC3)C2=O)Nc2ccc3oc(C)cc3c2)ccn1.

What is the InChIKey of 2-methoxy-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-4-carboxamide?

The InChIKey is WLQQSNNZFWDYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O5/c1-19-15-21-16-22(8-9-24(21)40-19)31-29(33-27(37)20-10-11-30-25(17-20)39-2)32-23-7-3-4-14-35(28(23)38)18-26(36)34-12-5-6-13-34/h8-11,15-17,23H,3-7,12-14,18H2,1-2H3,(H2,31,32,33,37).

What are the key properties of 2-methoxy-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-4-carboxamide?

2-methoxy-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-4-carboxamide has a molecular weight of 546.63 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-4-carboxamide is sourced from PubChem (CID 20690950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).