3,5-diamino-N-[8-[2-(benzotriazol-2-yl)acetyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[3-(3-methoxypropoxy)benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide

C43H51Cl2N19O6 — CID 162144736

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

3,5-diamino-N-[8-[2-(benzotriazol-2-yl)acetyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[3-(3-methoxypropoxy)benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (PubChem CID 162144736) has the molecular formula C43H51Cl2N19O6 and a molecular weight of 1000.91 g/mol. Its IUPAC name is 3,5-diamino-N-[8-[2-(benzotriazol-2-yl)acetyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-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-N-[8-[2-(benzotriazol-2-yl)acetyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[3-(3-methoxypropoxy)benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
• PubChem CID: 162144736
• Molecular Formula: C43H51Cl2N19O6
• Molecular Weight: 1000.91 g/mol
• Exact Mass: 999.36
• IUPAC Name: 3,5-diamino-N-[8-[2-(benzotriazol-2-yl)acetyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-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(Cl)c(N)nc2N)N3)c1.Nc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)Cn4nc5ccccc5n4)CC3)N2)nc1Cl
• InChI: InChI=1S/C23H29ClN8O4.C20H22ClN11O2/c1-35-10-3-11-36-15-5-2-4-14(12-15)21(34)32-8-6-23(7-9-32)13-27-22(31-23)30-20(33)16-18(25)29-19(26)17(24)28-16;21-15-17(23)26-16(22)14(25-15)18(34)27-19-24-10-20(28-19)5-7-31(8-6-20)13(33)9-32-29-11-3-1-2-4-12(11)30-32/h2,4-5,12H,3,6-11,13H2,1H3,(H4,25,26,29)(H2,27,30,31,33);1-4H,5-10H2,(H4,22,23,26)(H2,24,27,28,34)
• InChIKey: ZKKCHEFLUAOHOU-UHFFFAOYSA-N
• XLogP: 0.86
• TPSA: 352.41 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1000.91
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[8-[2-(benzotriazol-2-yl)acetyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-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-N-[8-[2-(benzotriazol-2-yl)acetyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[3-(3-methoxypropoxy)benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (CID 162144736) is 3,5-diamino-N-[8-[2-(benzotriazol-2-yl)acetyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-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-N-[8-[2-(benzotriazol-2-yl)acetyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-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-N-[8-[2-(benzotriazol-2-yl)acetyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-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(Cl)c(N)nc2N)N3)c1.Nc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)Cn4nc5ccccc5n4)CC3)N2)nc1Cl.

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

The InChIKey is ZKKCHEFLUAOHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN8O4.C20H22ClN11O2/c1-35-10-3-11-36-15-5-2-4-14(12-15)21(34)32-8-6-23(7-9-32)13-27-22(31-23)30-20(33)16-18(25)29-19(26)17(24)28-16;21-15-17(23)26-16(22)14(25-15)18(34)27-19-24-10-20(28-19)5-7-31(8-6-20)13(33)9-32-29-11-3-1-2-4-12(11)30-32/h2,4-5,12H,3,6-11,13H2,1H3,(H4,25,26,29)(H2,27,30,31,33);1-4H,5-10H2,(H4,22,23,26)(H2,24,27,28,34).

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

3,5-diamino-N-[8-[2-(benzotriazol-2-yl)acetyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-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 1000.91 g/mol, XLogP of 0.86, 10 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-N-[8-[2-(benzotriazol-2-yl)acetyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-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 162144736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).