ethyl 4-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoyl]piperazine-1-carboxylate

C22H31N7O3 — CID 169375810

About ethyl 4-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoyl]piperazine-1-carboxylate

ethyl 4-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoyl]piperazine-1-carboxylate (PubChem CID 169375810) has the molecular formula C22H31N7O3 and a molecular weight of 441.54 g/mol. Its IUPAC name is ethyl 4-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoyl]piperazine-1-carboxylate
• PubChem CID: 169375810
• Molecular Formula: C22H31N7O3
• Molecular Weight: 441.54 g/mol
• Exact Mass: 441.25
• IUPAC Name: ethyl 4-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)c2ccccc2N2C(N)=NC(N)=NC23CCCCC3)CC1
• InChI: InChI=1S/C22H31N7O3/c1-2-32-21(31)28-14-12-27(13-15-28)18(30)16-8-4-5-9-17(16)29-20(24)25-19(23)26-22(29)10-6-3-7-11-22/h4-5,8-9H,2-3,6-7,10-15H2,1H3,(H4,23,24,25,26)
• InChIKey: LRRRPVBSBUIZKC-UHFFFAOYSA-N
• XLogP: 1.71
• TPSA: 129.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.54
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoyl]piperazine-1-carboxylate (CID 169375810) is ethyl 4-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccccc2N2C(N)=NC(N)=NC23CCCCC3)CC1.

What is the InChIKey of ethyl 4-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoyl]piperazine-1-carboxylate?

The InChIKey is LRRRPVBSBUIZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7O3/c1-2-32-21(31)28-14-12-27(13-15-28)18(30)16-8-4-5-9-17(16)29-20(24)25-19(23)26-22(29)10-6-3-7-11-22/h4-5,8-9H,2-3,6-7,10-15H2,1H3,(H4,23,24,25,26).

What are the key properties of ethyl 4-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoyl]piperazine-1-carboxylate?

ethyl 4-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoyl]piperazine-1-carboxylate has a molecular weight of 441.54 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 169375810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).