ethoxy-[2-[4-[2-(2-methyl-1,3-dihydrotetrazol-5-yl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octan-6-yl]methanol

C21H39N7O2 — CID 135161833

About ethoxy-[2-[4-[2-(2-methyl-1,3-dihydrotetrazol-5-yl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octan-6-yl]methanol

ethoxy-[2-[4-[2-(2-methyl-1,3-dihydrotetrazol-5-yl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octan-6-yl]methanol (PubChem CID 135161833) has the molecular formula C21H39N7O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is ethoxy-[2-[4-[2-(2-methyl-1,3-dihydrotetrazol-5-yl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octan-6-yl]methanol.

Molecular Properties

• Compound Name: ethoxy-[2-[4-[2-(2-methyl-1,3-dihydrotetrazol-5-yl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octan-6-yl]methanol
• PubChem CID: 135161833
• Molecular Formula: C21H39N7O2
• Molecular Weight: 421.59 g/mol
• Exact Mass: 421.32
• IUPAC Name: ethoxy-[2-[4-[2-(2-methyl-1,3-dihydrotetrazol-5-yl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octan-6-yl]methanol
• SMILES: CCOC(O)N1CCC2(CC(N3CCC(N4CCCC4C4=NNN(C)N4)CC3)C2)C1
• InChI: InChI=1S/C21H39N7O2/c1-3-30-20(29)27-12-8-21(15-27)13-17(14-21)26-10-6-16(7-11-26)28-9-4-5-18(28)19-22-24-25(2)23-19/h16-18,20,24,29H,3-15H2,1-2H3,(H,22,23)
• InChIKey: SZIZFNVOWKKLJX-UHFFFAOYSA-N
• XLogP: 0.35
• TPSA: 78.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.59
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethoxy-[2-[4-[2-(2-methyl-1,3-dihydrotetrazol-5-yl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octan-6-yl]methanol?

The IUPAC name of ethoxy-[2-[4-[2-(2-methyl-1,3-dihydrotetrazol-5-yl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octan-6-yl]methanol (CID 135161833) is ethoxy-[2-[4-[2-(2-methyl-1,3-dihydrotetrazol-5-yl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octan-6-yl]methanol.

What is the SMILES notation for ethoxy-[2-[4-[2-(2-methyl-1,3-dihydrotetrazol-5-yl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octan-6-yl]methanol?

The canonical SMILES for ethoxy-[2-[4-[2-(2-methyl-1,3-dihydrotetrazol-5-yl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octan-6-yl]methanol is CCOC(O)N1CCC2(CC(N3CCC(N4CCCC4C4=NNN(C)N4)CC3)C2)C1.

What is the InChIKey of ethoxy-[2-[4-[2-(2-methyl-1,3-dihydrotetrazol-5-yl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octan-6-yl]methanol?

The InChIKey is SZIZFNVOWKKLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N7O2/c1-3-30-20(29)27-12-8-21(15-27)13-17(14-21)26-10-6-16(7-11-26)28-9-4-5-18(28)19-22-24-25(2)23-19/h16-18,20,24,29H,3-15H2,1-2H3,(H,22,23).

What are the key properties of ethoxy-[2-[4-[2-(2-methyl-1,3-dihydrotetrazol-5-yl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octan-6-yl]methanol?

ethoxy-[2-[4-[2-(2-methyl-1,3-dihydrotetrazol-5-yl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octan-6-yl]methanol has a molecular weight of 421.59 g/mol, XLogP of 0.35, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethoxy-[2-[4-[2-(2-methyl-1,3-dihydrotetrazol-5-yl)pyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octan-6-yl]methanol is sourced from PubChem (CID 135161833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).