1-(2-methyl-1-benzofuran-5-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-pyrazin-2-ylguanidine

C26H31N7O3 — CID 20690525

IUPAC1-(2-methyl-1-benzofuran-5-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-pyrazin-2-ylguanidine
SMILESCc1cc2cc(N/C(=N/C3CCCCN(CC(=O)N4CCCC4)C3=O)Nc3cnccn3)ccc2o1
InChIInChI=1S/C26H31N7O3/c1-18-14-19-15-20(7-8-22(19)36-18)29-26(31-23-16-27-9-10-28-23)30-21-6-2-3-13-33(25(21)35)17-24(34)32-11-4-5-12-32/h7-10,14-16,21H,2-6,11-13,17H2,1H3,(H2,28,29,30,31)
InChIKeyFKAGWOWSSXUKCW-UHFFFAOYSA-N
MW489.58 g/mol
LogP3.41
Rot. Bonds5

About 1-(2-methyl-1-benzofuran-5-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-pyrazin-2-ylguanidine

1-(2-methyl-1-benzofuran-5-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-pyrazin-2-ylguanidine (PubChem CID 20690525) has the molecular formula C26H31N7O3 and a molecular weight of 489.58 g/mol. Its IUPAC name is 1-(2-methyl-1-benzofuran-5-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-pyrazin-2-ylguanidine.

Molecular Properties

Compound Name1-(2-methyl-1-benzofuran-5-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-pyrazin-2-ylguanidine
PubChem CID20690525
Molecular FormulaC26H31N7O3
Molecular Weight489.58 g/mol
Exact Mass489.25
IUPAC Name1-(2-methyl-1-benzofuran-5-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-pyrazin-2-ylguanidine
SMILESCc1cc2cc(N/C(=N/C3CCCCN(CC(=O)N4CCCC4)C3=O)Nc3cnccn3)ccc2o1
InChIInChI=1S/C26H31N7O3/c1-18-14-19-15-20(7-8-22(19)36-18)29-26(31-23-16-27-9-10-28-23)30-21-6-2-3-13-33(25(21)35)17-24(34)32-11-4-5-12-32/h7-10,14-16,21H,2-6,11-13,17H2,1H3,(H2,28,29,30,31)
InChIKeyFKAGWOWSSXUKCW-UHFFFAOYSA-N
XLogP3.41
TPSA115.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(6-amino-2-pyridinyl)-3-(2-methyl-1-benzofuran-5-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
CID 20690710
1-(2-methyl-1-benzofuran-5-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-(1,3-thiazol-2-yl)guanidine
CID 20690529
2-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]amino]-1,3-thiazole-4-carboxamide
CID 20690591
1-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-3-phenylurea
CID 59969705
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
4-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]carbamoyl]benzoic acid
CID 20691033
4-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-2,4-dicarboxamide
CID 20691230
1-(2-methyl-1-benzofuran-5-yl)-2-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]guanidine
CID 59970004
1-(2-methyl-1-benzofuran-5-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]guanidine
CID 20690521
N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-6-pyrazol-1-ylpyridine-3-carboxamide
CID 20691206
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
6-(azetidine-1-carbonyl)-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide
CID 20691076

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1-benzofuran-5-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-pyrazin-2-ylguanidine?
The IUPAC name of 1-(2-methyl-1-benzofuran-5-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-pyrazin-2-ylguanidine (CID 20690525) is 1-(2-methyl-1-benzofuran-5-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-pyrazin-2-ylguanidine.
What is the SMILES notation for 1-(2-methyl-1-benzofuran-5-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-pyrazin-2-ylguanidine?
The canonical SMILES for 1-(2-methyl-1-benzofuran-5-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-pyrazin-2-ylguanidine is Cc1cc2cc(N/C(=N/C3CCCCN(CC(=O)N4CCCC4)C3=O)Nc3cnccn3)ccc2o1.
What is the InChIKey of 1-(2-methyl-1-benzofuran-5-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-pyrazin-2-ylguanidine?
The InChIKey is FKAGWOWSSXUKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O3/c1-18-14-19-15-20(7-8-22(19)36-18)29-26(31-23-16-27-9-10-28-23)30-21-6-2-3-13-33(25(21)35)17-24(34)32-11-4-5-12-32/h7-10,14-16,21H,2-6,11-13,17H2,1H3,(H2,28,29,30,31).
What are the key properties of 1-(2-methyl-1-benzofuran-5-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-pyrazin-2-ylguanidine?
1-(2-methyl-1-benzofuran-5-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-pyrazin-2-ylguanidine has a molecular weight of 489.58 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1-benzofuran-5-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-pyrazin-2-ylguanidine is sourced from PubChem (CID 20690525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).