5-[4-(2-imidazol-1-ylethylamino)benzoyl]-5,8-diazaspiro[3.5]nonan-9-one

C19H23N5O2 — CID 166259974

IUPAC5-[4-(2-imidazol-1-ylethylamino)benzoyl]-5,8-diazaspiro[3.5]nonan-9-one
SMILESO=C(c1ccc(NCCn2ccnc2)cc1)N1CCNC(=O)C12CCC2
InChIInChI=1S/C19H23N5O2/c25-17(24-13-10-22-18(26)19(24)6-1-7-19)15-2-4-16(5-3-15)21-9-12-23-11-8-20-14-23/h2-5,8,11,14,21H,1,6-7,9-10,12-13H2,(H,22,26)
InChIKeyKUTATHMZUUVJOJ-UHFFFAOYSA-N
MW353.43 g/mol
LogP1.49
Rot. Bonds5

About 5-[4-(2-imidazol-1-ylethylamino)benzoyl]-5,8-diazaspiro[3.5]nonan-9-one

5-[4-(2-imidazol-1-ylethylamino)benzoyl]-5,8-diazaspiro[3.5]nonan-9-one (PubChem CID 166259974) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is 5-[4-(2-imidazol-1-ylethylamino)benzoyl]-5,8-diazaspiro[3.5]nonan-9-one.

Molecular Properties

Compound Name5-[4-(2-imidazol-1-ylethylamino)benzoyl]-5,8-diazaspiro[3.5]nonan-9-one
PubChem CID166259974
Molecular FormulaC19H23N5O2
Molecular Weight353.43 g/mol
Exact Mass353.19
IUPAC Name5-[4-(2-imidazol-1-ylethylamino)benzoyl]-5,8-diazaspiro[3.5]nonan-9-one
SMILESO=C(c1ccc(NCCn2ccnc2)cc1)N1CCNC(=O)C12CCC2
InChIInChI=1S/C19H23N5O2/c25-17(24-13-10-22-18(26)19(24)6-1-7-19)15-2-4-16(5-3-15)21-9-12-23-11-8-20-14-23/h2-5,8,11,14,21H,1,6-7,9-10,12-13H2,(H,22,26)
InChIKeyKUTATHMZUUVJOJ-UHFFFAOYSA-N
XLogP1.49
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-imidazol-1-ylethylamino)benzoyl]-5,8-diazaspiro[3.5]nonan-9-one?
The IUPAC name of 5-[4-(2-imidazol-1-ylethylamino)benzoyl]-5,8-diazaspiro[3.5]nonan-9-one (CID 166259974) is 5-[4-(2-imidazol-1-ylethylamino)benzoyl]-5,8-diazaspiro[3.5]nonan-9-one.
What is the SMILES notation for 5-[4-(2-imidazol-1-ylethylamino)benzoyl]-5,8-diazaspiro[3.5]nonan-9-one?
The canonical SMILES for 5-[4-(2-imidazol-1-ylethylamino)benzoyl]-5,8-diazaspiro[3.5]nonan-9-one is O=C(c1ccc(NCCn2ccnc2)cc1)N1CCNC(=O)C12CCC2.
What is the InChIKey of 5-[4-(2-imidazol-1-ylethylamino)benzoyl]-5,8-diazaspiro[3.5]nonan-9-one?
The InChIKey is KUTATHMZUUVJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2/c25-17(24-13-10-22-18(26)19(24)6-1-7-19)15-2-4-16(5-3-15)21-9-12-23-11-8-20-14-23/h2-5,8,11,14,21H,1,6-7,9-10,12-13H2,(H,22,26).
What are the key properties of 5-[4-(2-imidazol-1-ylethylamino)benzoyl]-5,8-diazaspiro[3.5]nonan-9-one?
5-[4-(2-imidazol-1-ylethylamino)benzoyl]-5,8-diazaspiro[3.5]nonan-9-one has a molecular weight of 353.43 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-imidazol-1-ylethylamino)benzoyl]-5,8-diazaspiro[3.5]nonan-9-one is sourced from PubChem (CID 166259974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).