9-[2-(5-aminotetrazol-1-yl)acetyl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

C19H26N8O2 — CID 72928587

About 9-[2-(5-aminotetrazol-1-yl)acetyl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

9-[2-(5-aminotetrazol-1-yl)acetyl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72928587) has the molecular formula C19H26N8O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is 9-[2-(5-aminotetrazol-1-yl)acetyl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

• Compound Name: 9-[2-(5-aminotetrazol-1-yl)acetyl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
• PubChem CID: 72928587
• Molecular Formula: C19H26N8O2
• Molecular Weight: 398.47 g/mol
• Exact Mass: 398.22
• IUPAC Name: 9-[2-(5-aminotetrazol-1-yl)acetyl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
• SMILES: Nc1nnnn1CC(=O)N1CCC2(CCC(=O)N(CCc3cccnc3)C2)CC1
• InChI: InChI=1S/C19H26N8O2/c20-18-22-23-24-27(18)13-17(29)25-10-6-19(7-11-25)5-3-16(28)26(14-19)9-4-15-2-1-8-21-12-15/h1-2,8,12H,3-7,9-11,13-14H2,(H2,20,22,24)
• InChIKey: KPRQCFKEOYUYPO-UHFFFAOYSA-N
• XLogP: 0.12
• TPSA: 123.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.47
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 9-[2-(5-aminotetrazol-1-yl)acetyl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one?

The IUPAC name of 9-[2-(5-aminotetrazol-1-yl)acetyl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 72928587) is 9-[2-(5-aminotetrazol-1-yl)acetyl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one.

What is the SMILES notation for 9-[2-(5-aminotetrazol-1-yl)acetyl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one?

The canonical SMILES for 9-[2-(5-aminotetrazol-1-yl)acetyl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one is Nc1nnnn1CC(=O)N1CCC2(CCC(=O)N(CCc3cccnc3)C2)CC1.

What is the InChIKey of 9-[2-(5-aminotetrazol-1-yl)acetyl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one?

The InChIKey is KPRQCFKEOYUYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N8O2/c20-18-22-23-24-27(18)13-17(29)25-10-6-19(7-11-25)5-3-16(28)26(14-19)9-4-15-2-1-8-21-12-15/h1-2,8,12H,3-7,9-11,13-14H2,(H2,20,22,24).

What are the key properties of 9-[2-(5-aminotetrazol-1-yl)acetyl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one?

9-[2-(5-aminotetrazol-1-yl)acetyl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 398.47 g/mol, XLogP of 0.12, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-(5-aminotetrazol-1-yl)acetyl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72928587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).