(3E)-1-cyano-3-[[1-[2-[(2S)-2-hydroxy-4-azaspiro[2.4]heptan-4-yl]-2-oxoethyl]-2-oxoazepan-3-yl]methylidene]-2-(2-methyl-1-benzofuran-5-yl)guanidine

C26H30N6O4 — CID 142011579

IUPAC(3E)-1-cyano-3-[[1-[2-[(2S)-2-hydroxy-4-azaspiro[2.4]heptan-4-yl]-2-oxoethyl]-2-oxoazepan-3-yl]methylidene]-2-(2-methyl-1-benzofuran-5-yl)guanidine
SMILESCc1cc2cc(/N=C(/N=C/C3CCCCN(CC(=O)N4CCCC45C[C@@H]5O)C3=O)NC#N)ccc2o1
InChIInChI=1S/C26H30N6O4/c1-17-11-19-12-20(6-7-21(19)36-17)30-25(29-16-27)28-14-18-5-2-3-9-31(24(18)35)15-23(34)32-10-4-8-26(32)13-22(26)33/h6-7,11-12,14,18,22,33H,2-5,8-10,13,15H2,1H3,(H,29,30)/b28-14+/t18?,22-,26?/m0/s1
InChIKeyKAODAQSRQDBXLQ-GISALOHHSA-N
MW490.56 g/mol
LogP2.62
Rot. Bonds4

About (3E)-1-cyano-3-[[1-[2-[(2S)-2-hydroxy-4-azaspiro[2.4]heptan-4-yl]-2-oxoethyl]-2-oxoazepan-3-yl]methylidene]-2-(2-methyl-1-benzofuran-5-yl)guanidine

(3E)-1-cyano-3-[[1-[2-[(2S)-2-hydroxy-4-azaspiro[2.4]heptan-4-yl]-2-oxoethyl]-2-oxoazepan-3-yl]methylidene]-2-(2-methyl-1-benzofuran-5-yl)guanidine (PubChem CID 142011579) has the molecular formula C26H30N6O4 and a molecular weight of 490.56 g/mol. Its IUPAC name is (3E)-1-cyano-3-[[1-[2-[(2S)-2-hydroxy-4-azaspiro[2.4]heptan-4-yl]-2-oxoethyl]-2-oxoazepan-3-yl]methylidene]-2-(2-methyl-1-benzofuran-5-yl)guanidine.

Molecular Properties

Compound Name(3E)-1-cyano-3-[[1-[2-[(2S)-2-hydroxy-4-azaspiro[2.4]heptan-4-yl]-2-oxoethyl]-2-oxoazepan-3-yl]methylidene]-2-(2-methyl-1-benzofuran-5-yl)guanidine
PubChem CID142011579
Molecular FormulaC26H30N6O4
Molecular Weight490.56 g/mol
Exact Mass490.23
IUPAC Name(3E)-1-cyano-3-[[1-[2-[(2S)-2-hydroxy-4-azaspiro[2.4]heptan-4-yl]-2-oxoethyl]-2-oxoazepan-3-yl]methylidene]-2-(2-methyl-1-benzofuran-5-yl)guanidine
SMILESCc1cc2cc(/N=C(/N=C/C3CCCCN(CC(=O)N4CCCC45C[C@@H]5O)C3=O)NC#N)ccc2o1
InChIInChI=1S/C26H30N6O4/c1-17-11-19-12-20(6-7-21(19)36-17)30-25(29-16-27)28-14-18-5-2-3-9-31(24(18)35)15-23(34)32-10-4-8-26(32)13-22(26)33/h6-7,11-12,14,18,22,33H,2-5,8-10,13,15H2,1H3,(H,29,30)/b28-14+/t18?,22-,26?/m0/s1
InChIKeyKAODAQSRQDBXLQ-GISALOHHSA-N
XLogP2.62
TPSA134.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-1-cyano-3-[[1-[2-[(2S)-2-hydroxy-4-azaspiro[2.4]heptan-4-yl]-2-oxoethyl]-2-oxoazepan-3-yl]methylidene]-2-(2-methyl-1-benzofuran-5-yl)guanidine?
The IUPAC name of (3E)-1-cyano-3-[[1-[2-[(2S)-2-hydroxy-4-azaspiro[2.4]heptan-4-yl]-2-oxoethyl]-2-oxoazepan-3-yl]methylidene]-2-(2-methyl-1-benzofuran-5-yl)guanidine (CID 142011579) is (3E)-1-cyano-3-[[1-[2-[(2S)-2-hydroxy-4-azaspiro[2.4]heptan-4-yl]-2-oxoethyl]-2-oxoazepan-3-yl]methylidene]-2-(2-methyl-1-benzofuran-5-yl)guanidine.
What is the SMILES notation for (3E)-1-cyano-3-[[1-[2-[(2S)-2-hydroxy-4-azaspiro[2.4]heptan-4-yl]-2-oxoethyl]-2-oxoazepan-3-yl]methylidene]-2-(2-methyl-1-benzofuran-5-yl)guanidine?
The canonical SMILES for (3E)-1-cyano-3-[[1-[2-[(2S)-2-hydroxy-4-azaspiro[2.4]heptan-4-yl]-2-oxoethyl]-2-oxoazepan-3-yl]methylidene]-2-(2-methyl-1-benzofuran-5-yl)guanidine is Cc1cc2cc(/N=C(/N=C/C3CCCCN(CC(=O)N4CCCC45C[C@@H]5O)C3=O)NC#N)ccc2o1.
What is the InChIKey of (3E)-1-cyano-3-[[1-[2-[(2S)-2-hydroxy-4-azaspiro[2.4]heptan-4-yl]-2-oxoethyl]-2-oxoazepan-3-yl]methylidene]-2-(2-methyl-1-benzofuran-5-yl)guanidine?
The InChIKey is KAODAQSRQDBXLQ-GISALOHHSA-N. The full InChI is InChI=1S/C26H30N6O4/c1-17-11-19-12-20(6-7-21(19)36-17)30-25(29-16-27)28-14-18-5-2-3-9-31(24(18)35)15-23(34)32-10-4-8-26(32)13-22(26)33/h6-7,11-12,14,18,22,33H,2-5,8-10,13,15H2,1H3,(H,29,30)/b28-14+/t18?,22-,26?/m0/s1.
What are the key properties of (3E)-1-cyano-3-[[1-[2-[(2S)-2-hydroxy-4-azaspiro[2.4]heptan-4-yl]-2-oxoethyl]-2-oxoazepan-3-yl]methylidene]-2-(2-methyl-1-benzofuran-5-yl)guanidine?
(3E)-1-cyano-3-[[1-[2-[(2S)-2-hydroxy-4-azaspiro[2.4]heptan-4-yl]-2-oxoethyl]-2-oxoazepan-3-yl]methylidene]-2-(2-methyl-1-benzofuran-5-yl)guanidine has a molecular weight of 490.56 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-cyano-3-[[1-[2-[(2S)-2-hydroxy-4-azaspiro[2.4]heptan-4-yl]-2-oxoethyl]-2-oxoazepan-3-yl]methylidene]-2-(2-methyl-1-benzofuran-5-yl)guanidine is sourced from PubChem (CID 142011579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).