3,5-diamino-N-[8-(1H-indole-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-iodopyrazine-2-carboxamide

C21H22IN9O2 — CID 88895307

About 3,5-diamino-N-[8-(1H-indole-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-iodopyrazine-2-carboxamide

3,5-diamino-N-[8-(1H-indole-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-iodopyrazine-2-carboxamide (PubChem CID 88895307) has the molecular formula C21H22IN9O2 and a molecular weight of 559.37 g/mol. Its IUPAC name is 3,5-diamino-N-[8-(1H-indole-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-iodopyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-N-[8-(1H-indole-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-iodopyrazine-2-carboxamide
• PubChem CID: 88895307
• Molecular Formula: C21H22IN9O2
• Molecular Weight: 559.37 g/mol
• Exact Mass: 559.09
• IUPAC Name: 3,5-diamino-N-[8-(1H-indole-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-iodopyrazine-2-carboxamide
• SMILES: Nc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)c4cccc5[nH]ccc45)CC3)N2)nc1I
• InChI: InChI=1S/C21H22IN9O2/c22-15-17(24)28-16(23)14(27-15)18(32)29-20-26-10-21(30-20)5-8-31(9-6-21)19(33)12-2-1-3-13-11(12)4-7-25-13/h1-4,7,25H,5-6,8-10H2,(H4,23,24,28)(H2,26,29,30,32)
• InChIKey: NMVGYTFFSPYIIM-UHFFFAOYSA-N
• XLogP: 1.09
• TPSA: 167.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.37
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[8-(1H-indole-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-iodopyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-N-[8-(1H-indole-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-iodopyrazine-2-carboxamide (CID 88895307) is 3,5-diamino-N-[8-(1H-indole-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-iodopyrazine-2-carboxamide.

What is the SMILES notation for 3,5-diamino-N-[8-(1H-indole-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-iodopyrazine-2-carboxamide?

The canonical SMILES for 3,5-diamino-N-[8-(1H-indole-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-iodopyrazine-2-carboxamide is Nc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)c4cccc5[nH]ccc45)CC3)N2)nc1I.

What is the InChIKey of 3,5-diamino-N-[8-(1H-indole-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-iodopyrazine-2-carboxamide?

The InChIKey is NMVGYTFFSPYIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22IN9O2/c22-15-17(24)28-16(23)14(27-15)18(32)29-20-26-10-21(30-20)5-8-31(9-6-21)19(33)12-2-1-3-13-11(12)4-7-25-13/h1-4,7,25H,5-6,8-10H2,(H4,23,24,28)(H2,26,29,30,32).

What are the key properties of 3,5-diamino-N-[8-(1H-indole-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-iodopyrazine-2-carboxamide?

3,5-diamino-N-[8-(1H-indole-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-iodopyrazine-2-carboxamide has a molecular weight of 559.37 g/mol, XLogP of 1.09, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-N-[8-(1H-indole-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-iodopyrazine-2-carboxamide is sourced from PubChem (CID 88895307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).