3,5-diamino-6-chloro-N-[8-[3-[4-(2-methoxyethoxymethoxy)phenyl]propanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide

C25H33ClN8O5 — CID 58447435

About 3,5-diamino-6-chloro-N-[8-[3-[4-(2-methoxyethoxymethoxy)phenyl]propanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[8-[3-[4-(2-methoxyethoxymethoxy)phenyl]propanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (PubChem CID 58447435) has the molecular formula C25H33ClN8O5 and a molecular weight of 561.04 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[8-[3-[4-(2-methoxyethoxymethoxy)phenyl]propanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-6-chloro-N-[8-[3-[4-(2-methoxyethoxymethoxy)phenyl]propanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
• PubChem CID: 58447435
• Molecular Formula: C25H33ClN8O5
• Molecular Weight: 561.04 g/mol
• Exact Mass: 560.23
• IUPAC Name: 3,5-diamino-6-chloro-N-[8-[3-[4-(2-methoxyethoxymethoxy)phenyl]propanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
• SMILES: COCCOCOc1ccc(CCC(=O)N2CCC3(CC2)CN=C(NC(=O)c2nc(Cl)c(N)nc2N)N3)cc1
• InChI: InChI=1S/C25H33ClN8O5/c1-37-12-13-38-15-39-17-5-2-16(3-6-17)4-7-18(35)34-10-8-25(9-11-34)14-29-24(33-25)32-23(36)19-21(27)31-22(28)20(26)30-19/h2-3,5-6H,4,7-15H2,1H3,(H4,27,28,31)(H2,29,32,33,36)
• InChIKey: YOOLPXJSPCPENF-UHFFFAOYSA-N
• XLogP: 0.98
• TPSA: 179.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.04
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[8-[3-[4-(2-methoxyethoxymethoxy)phenyl]propanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-6-chloro-N-[8-[3-[4-(2-methoxyethoxymethoxy)phenyl]propanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (CID 58447435) is 3,5-diamino-6-chloro-N-[8-[3-[4-(2-methoxyethoxymethoxy)phenyl]propanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide.

What is the SMILES notation for 3,5-diamino-6-chloro-N-[8-[3-[4-(2-methoxyethoxymethoxy)phenyl]propanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?

The canonical SMILES for 3,5-diamino-6-chloro-N-[8-[3-[4-(2-methoxyethoxymethoxy)phenyl]propanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is COCCOCOc1ccc(CCC(=O)N2CCC3(CC2)CN=C(NC(=O)c2nc(Cl)c(N)nc2N)N3)cc1.

What is the InChIKey of 3,5-diamino-6-chloro-N-[8-[3-[4-(2-methoxyethoxymethoxy)phenyl]propanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?

The InChIKey is YOOLPXJSPCPENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN8O5/c1-37-12-13-38-15-39-17-5-2-16(3-6-17)4-7-18(35)34-10-8-25(9-11-34)14-29-24(33-25)32-23(36)19-21(27)31-22(28)20(26)30-19/h2-3,5-6H,4,7-15H2,1H3,(H4,27,28,31)(H2,29,32,33,36).

What are the key properties of 3,5-diamino-6-chloro-N-[8-[3-[4-(2-methoxyethoxymethoxy)phenyl]propanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?

3,5-diamino-6-chloro-N-[8-[3-[4-(2-methoxyethoxymethoxy)phenyl]propanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide has a molecular weight of 561.04 g/mol, XLogP of 0.98, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-6-chloro-N-[8-[3-[4-(2-methoxyethoxymethoxy)phenyl]propanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 58447435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).