3,5-diamino-6-(iodomethyl)-N-[8-[3-(3-methoxypropoxy)benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide

C24H31IN8O4 — CID 89369134

About 3,5-diamino-6-(iodomethyl)-N-[8-[3-(3-methoxypropoxy)benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide

3,5-diamino-6-(iodomethyl)-N-[8-[3-(3-methoxypropoxy)benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (PubChem CID 89369134) has the molecular formula C24H31IN8O4 and a molecular weight of 622.47 g/mol. Its IUPAC name is 3,5-diamino-6-(iodomethyl)-N-[8-[3-(3-methoxypropoxy)benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-6-(iodomethyl)-N-[8-[3-(3-methoxypropoxy)benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
• PubChem CID: 89369134
• Molecular Formula: C24H31IN8O4
• Molecular Weight: 622.47 g/mol
• Exact Mass: 622.15
• IUPAC Name: 3,5-diamino-6-(iodomethyl)-N-[8-[3-(3-methoxypropoxy)benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
• SMILES: COCCCOc1cccc(C(=O)N2CCC3(CC2)CN=C(NC(=O)c2nc(CI)c(N)nc2N)N3)c1
• InChI: InChI=1S/C24H31IN8O4/c1-36-10-3-11-37-16-5-2-4-15(12-16)22(35)33-8-6-24(7-9-33)14-28-23(32-24)31-21(34)18-20(27)30-19(26)17(13-25)29-18/h2,4-5,12H,3,6-11,13-14H2,1H3,(H4,26,27,30)(H2,28,31,32,34)
• InChIKey: IXDNPHNGBSLZKS-UHFFFAOYSA-N
• XLogP: 1.36
• TPSA: 170.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.47
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-(iodomethyl)-N-[8-[3-(3-methoxypropoxy)benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-6-(iodomethyl)-N-[8-[3-(3-methoxypropoxy)benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (CID 89369134) is 3,5-diamino-6-(iodomethyl)-N-[8-[3-(3-methoxypropoxy)benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide.

What is the SMILES notation for 3,5-diamino-6-(iodomethyl)-N-[8-[3-(3-methoxypropoxy)benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?

The canonical SMILES for 3,5-diamino-6-(iodomethyl)-N-[8-[3-(3-methoxypropoxy)benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is COCCCOc1cccc(C(=O)N2CCC3(CC2)CN=C(NC(=O)c2nc(CI)c(N)nc2N)N3)c1.

What is the InChIKey of 3,5-diamino-6-(iodomethyl)-N-[8-[3-(3-methoxypropoxy)benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?

The InChIKey is IXDNPHNGBSLZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31IN8O4/c1-36-10-3-11-37-16-5-2-4-15(12-16)22(35)33-8-6-24(7-9-33)14-28-23(32-24)31-21(34)18-20(27)30-19(26)17(13-25)29-18/h2,4-5,12H,3,6-11,13-14H2,1H3,(H4,26,27,30)(H2,28,31,32,34).

What are the key properties of 3,5-diamino-6-(iodomethyl)-N-[8-[3-(3-methoxypropoxy)benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?

3,5-diamino-6-(iodomethyl)-N-[8-[3-(3-methoxypropoxy)benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide has a molecular weight of 622.47 g/mol, XLogP of 1.36, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-6-(iodomethyl)-N-[8-[3-(3-methoxypropoxy)benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 89369134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).