9-(3-hydroxybenzoyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

C21H26N4O3 — CID 72903406

About 9-(3-hydroxybenzoyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

9-(3-hydroxybenzoyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72903406) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 9-(3-hydroxybenzoyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

• Compound Name: 9-(3-hydroxybenzoyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• PubChem CID: 72903406
• Molecular Formula: C21H26N4O3
• Molecular Weight: 382.46 g/mol
• Exact Mass: 382.20
• IUPAC Name: 9-(3-hydroxybenzoyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• SMILES: O=C1CCC2(CCN(C(=O)c3cccc(O)c3)CC2)CN1CCc1cnc[nH]1
• InChI: InChI=1S/C21H26N4O3/c26-18-3-1-2-16(12-18)20(28)24-10-7-21(8-11-24)6-4-19(27)25(14-21)9-5-17-13-22-15-23-17/h1-3,12-13,15,26H,4-11,14H2,(H,22,23)
• InChIKey: GDMXOZWGPYIELJ-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 89.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.46
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-(3-hydroxybenzoyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one?

The IUPAC name of 9-(3-hydroxybenzoyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one (CID 72903406) is 9-(3-hydroxybenzoyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one.

What is the SMILES notation for 9-(3-hydroxybenzoyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one?

The canonical SMILES for 9-(3-hydroxybenzoyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one is O=C1CCC2(CCN(C(=O)c3cccc(O)c3)CC2)CN1CCc1cnc[nH]1.

What is the InChIKey of 9-(3-hydroxybenzoyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one?

The InChIKey is GDMXOZWGPYIELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c26-18-3-1-2-16(12-18)20(28)24-10-7-21(8-11-24)6-4-19(27)25(14-21)9-5-17-13-22-15-23-17/h1-3,12-13,15,26H,4-11,14H2,(H,22,23).

What are the key properties of 9-(3-hydroxybenzoyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one?

9-(3-hydroxybenzoyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 382.46 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3-hydroxybenzoyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72903406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).