3-[9-[(2S)-2-hydroxy-2-[6-(tetrazol-1-yl)pyridazin-3-yl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-4-methylcyclobut-3-ene-1,2-dione

C21H26N8O3 — CID 118196909

About 3-[9-[(2S)-2-hydroxy-2-[6-(tetrazol-1-yl)pyridazin-3-yl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-4-methylcyclobut-3-ene-1,2-dione

3-[9-[(2S)-2-hydroxy-2-[6-(tetrazol-1-yl)pyridazin-3-yl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-4-methylcyclobut-3-ene-1,2-dione (PubChem CID 118196909) has the molecular formula C21H26N8O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is 3-[9-[(2S)-2-hydroxy-2-[6-(tetrazol-1-yl)pyridazin-3-yl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-4-methylcyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[9-[(2S)-2-hydroxy-2-[6-(tetrazol-1-yl)pyridazin-3-yl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-4-methylcyclobut-3-ene-1,2-dione
• PubChem CID: 118196909
• Molecular Formula: C21H26N8O3
• Molecular Weight: 438.49 g/mol
• Exact Mass: 438.21
• IUPAC Name: 3-[9-[(2S)-2-hydroxy-2-[6-(tetrazol-1-yl)pyridazin-3-yl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-4-methylcyclobut-3-ene-1,2-dione
• SMILES: Cc1c(N2CCC3(CCN(C[C@H](O)c4ccc(-n5cnnn5)nn4)CC3)CC2)c(=O)c1=O
• InChI: InChI=1S/C21H26N8O3/c1-14-18(20(32)19(14)31)28-10-6-21(7-11-28)4-8-27(9-5-21)12-16(30)15-2-3-17(24-23-15)29-13-22-25-26-29/h2-3,13,16,30H,4-12H2,1H3/t16-/m0/s1
• InChIKey: XEVKPYBYHXOYKX-INIZCTEOSA-N
• XLogP: -0.23
• TPSA: 130.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.49
LogP ≤ 5	-0.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[9-[(2S)-2-hydroxy-2-[6-(tetrazol-1-yl)pyridazin-3-yl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-4-methylcyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[9-[(2S)-2-hydroxy-2-[6-(tetrazol-1-yl)pyridazin-3-yl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-4-methylcyclobut-3-ene-1,2-dione (CID 118196909) is 3-[9-[(2S)-2-hydroxy-2-[6-(tetrazol-1-yl)pyridazin-3-yl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-4-methylcyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-[9-[(2S)-2-hydroxy-2-[6-(tetrazol-1-yl)pyridazin-3-yl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-4-methylcyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-[9-[(2S)-2-hydroxy-2-[6-(tetrazol-1-yl)pyridazin-3-yl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-4-methylcyclobut-3-ene-1,2-dione is Cc1c(N2CCC3(CCN(C[C@H](O)c4ccc(-n5cnnn5)nn4)CC3)CC2)c(=O)c1=O.

What is the InChIKey of 3-[9-[(2S)-2-hydroxy-2-[6-(tetrazol-1-yl)pyridazin-3-yl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-4-methylcyclobut-3-ene-1,2-dione?

The InChIKey is XEVKPYBYHXOYKX-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26N8O3/c1-14-18(20(32)19(14)31)28-10-6-21(7-11-28)4-8-27(9-5-21)12-16(30)15-2-3-17(24-23-15)29-13-22-25-26-29/h2-3,13,16,30H,4-12H2,1H3/t16-/m0/s1.

What are the key properties of 3-[9-[(2S)-2-hydroxy-2-[6-(tetrazol-1-yl)pyridazin-3-yl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-4-methylcyclobut-3-ene-1,2-dione?

3-[9-[(2S)-2-hydroxy-2-[6-(tetrazol-1-yl)pyridazin-3-yl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-4-methylcyclobut-3-ene-1,2-dione has a molecular weight of 438.49 g/mol, XLogP of -0.23, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[(2S)-2-hydroxy-2-[6-(tetrazol-1-yl)pyridazin-3-yl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-4-methylcyclobut-3-ene-1,2-dione is sourced from PubChem (CID 118196909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).