2-[1-[2-[(2R)-2-(azidomethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxoazepan-3-yl]-1-(2-methyl-1-benzofuran-5-yl)guanidine

C23H30N8O3 — CID 59970122

About 2-[1-[2-[(2R)-2-(azidomethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxoazepan-3-yl]-1-(2-methyl-1-benzofuran-5-yl)guanidine

2-[1-[2-[(2R)-2-(azidomethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxoazepan-3-yl]-1-(2-methyl-1-benzofuran-5-yl)guanidine (PubChem CID 59970122) has the molecular formula C23H30N8O3 and a molecular weight of 466.55 g/mol. Its IUPAC name is 2-[1-[2-[(2R)-2-(azidomethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxoazepan-3-yl]-1-(2-methyl-1-benzofuran-5-yl)guanidine.

Molecular Properties

• Compound Name: 2-[1-[2-[(2R)-2-(azidomethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxoazepan-3-yl]-1-(2-methyl-1-benzofuran-5-yl)guanidine
• PubChem CID: 59970122
• Molecular Formula: C23H30N8O3
• Molecular Weight: 466.55 g/mol
• Exact Mass: 466.24
• IUPAC Name: 2-[1-[2-[(2R)-2-(azidomethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxoazepan-3-yl]-1-(2-methyl-1-benzofuran-5-yl)guanidine
• SMILES: Cc1cc2cc(N/C(N)=N/C3CCCCN(CC(=O)N4CCC[C@@H]4CN=[N+]=[N-])C3=O)ccc2o1
• InChI: InChI=1S/C23H30N8O3/c1-15-11-16-12-17(7-8-20(16)34-15)27-23(24)28-19-6-2-3-9-30(22(19)33)14-21(32)31-10-4-5-18(31)13-26-29-25/h7-8,11-12,18-19H,2-6,9-10,13-14H2,1H3,(H3,24,27,28)/t18-,19?/m1/s1
• InChIKey: YRIUOEBLGVWKIU-MRTLOADZSA-N
• XLogP: 3.15
• TPSA: 152.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.55
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(2R)-2-(azidomethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxoazepan-3-yl]-1-(2-methyl-1-benzofuran-5-yl)guanidine?

The IUPAC name of 2-[1-[2-[(2R)-2-(azidomethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxoazepan-3-yl]-1-(2-methyl-1-benzofuran-5-yl)guanidine (CID 59970122) is 2-[1-[2-[(2R)-2-(azidomethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxoazepan-3-yl]-1-(2-methyl-1-benzofuran-5-yl)guanidine.

What is the SMILES notation for 2-[1-[2-[(2R)-2-(azidomethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxoazepan-3-yl]-1-(2-methyl-1-benzofuran-5-yl)guanidine?

The canonical SMILES for 2-[1-[2-[(2R)-2-(azidomethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxoazepan-3-yl]-1-(2-methyl-1-benzofuran-5-yl)guanidine is Cc1cc2cc(N/C(N)=N/C3CCCCN(CC(=O)N4CCC[C@@H]4CN=[N+]=[N-])C3=O)ccc2o1.

What is the InChIKey of 2-[1-[2-[(2R)-2-(azidomethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxoazepan-3-yl]-1-(2-methyl-1-benzofuran-5-yl)guanidine?

The InChIKey is YRIUOEBLGVWKIU-MRTLOADZSA-N. The full InChI is InChI=1S/C23H30N8O3/c1-15-11-16-12-17(7-8-20(16)34-15)27-23(24)28-19-6-2-3-9-30(22(19)33)14-21(32)31-10-4-5-18(31)13-26-29-25/h7-8,11-12,18-19H,2-6,9-10,13-14H2,1H3,(H3,24,27,28)/t18-,19?/m1/s1.

What are the key properties of 2-[1-[2-[(2R)-2-(azidomethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxoazepan-3-yl]-1-(2-methyl-1-benzofuran-5-yl)guanidine?

2-[1-[2-[(2R)-2-(azidomethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxoazepan-3-yl]-1-(2-methyl-1-benzofuran-5-yl)guanidine has a molecular weight of 466.55 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[(2R)-2-(azidomethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxoazepan-3-yl]-1-(2-methyl-1-benzofuran-5-yl)guanidine is sourced from PubChem (CID 59970122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).