N-[2-chloro-6-[4-[[4-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-[2-(1,2-dihydrotriazol-1-ium-3-yl)ethylamino]acetamide

C43H56ClN14O4+ — CID 176579856

About N-[2-chloro-6-[4-[[4-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-[2-(1,2-dihydrotriazol-1-ium-3-yl)ethylamino]acetamide

N-[2-chloro-6-[4-[[4-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-[2-(1,2-dihydrotriazol-1-ium-3-yl)ethylamino]acetamide (PubChem CID 176579856) has the molecular formula C43H56ClN14O4+ and a molecular weight of 868.47 g/mol. Its IUPAC name is N-[2-chloro-6-[4-[[4-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-[2-(1,2-dihydrotriazol-1-ium-3-yl)ethylamino]acetamide.

Molecular Properties

• Compound Name: N-[2-chloro-6-[4-[[4-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-[2-(1,2-dihydrotriazol-1-ium-3-yl)ethylamino]acetamide
• PubChem CID: 176579856
• Molecular Formula: C43H56ClN14O4+
• Molecular Weight: 868.47 g/mol
• Exact Mass: 867.43
• IUPAC Name: N-[2-chloro-6-[4-[[4-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-[2-(1,2-dihydrotriazol-1-ium-3-yl)ethylamino]acetamide
• SMILES: CCc1cc2ncc(CN3CCN(c4ccc(C(=O)N5CCN(CC6CCN(C(=O)c7ccc(NC(=O)CNCCN8C=C[NH2+]N8)c(Cl)n7)CC6)CC5)nc4)CC3)cc2[nH]c1=O
• InChI: InChI=1S/C43H55ClN14O4/c1-2-32-24-37-38(51-41(32)60)23-31(25-46-37)29-54-15-19-55(20-16-54)33-3-4-35(47-26-33)42(61)57-21-17-53(18-22-57)28-30-7-11-56(12-8-30)43(62)36-6-5-34(40(44)50-36)49-39(59)27-45-9-13-58-14-10-48-52-58/h3-6,10,14,23-26,30,45,48,52H,2,7-9,11-13,15-22,27-29H2,1H3,(H,49,59)(H,51,60)/p+1
• InChIKey: UPPULBXSWBEVOP-UHFFFAOYSA-O
• XLogP: 0.86
• TPSA: 194.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.47
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-6-[4-[[4-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-[2-(1,2-dihydrotriazol-1-ium-3-yl)ethylamino]acetamide?

The IUPAC name of N-[2-chloro-6-[4-[[4-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-[2-(1,2-dihydrotriazol-1-ium-3-yl)ethylamino]acetamide (CID 176579856) is N-[2-chloro-6-[4-[[4-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-[2-(1,2-dihydrotriazol-1-ium-3-yl)ethylamino]acetamide.

What is the SMILES notation for N-[2-chloro-6-[4-[[4-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-[2-(1,2-dihydrotriazol-1-ium-3-yl)ethylamino]acetamide?

The canonical SMILES for N-[2-chloro-6-[4-[[4-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-[2-(1,2-dihydrotriazol-1-ium-3-yl)ethylamino]acetamide is CCc1cc2ncc(CN3CCN(c4ccc(C(=O)N5CCN(CC6CCN(C(=O)c7ccc(NC(=O)CNCCN8C=C[NH2+]N8)c(Cl)n7)CC6)CC5)nc4)CC3)cc2[nH]c1=O.

What is the InChIKey of N-[2-chloro-6-[4-[[4-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-[2-(1,2-dihydrotriazol-1-ium-3-yl)ethylamino]acetamide?

The InChIKey is UPPULBXSWBEVOP-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H55ClN14O4/c1-2-32-24-37-38(51-41(32)60)23-31(25-46-37)29-54-15-19-55(20-16-54)33-3-4-35(47-26-33)42(61)57-21-17-53(18-22-57)28-30-7-11-56(12-8-30)43(62)36-6-5-34(40(44)50-36)49-39(59)27-45-9-13-58-14-10-48-52-58/h3-6,10,14,23-26,30,45,48,52H,2,7-9,11-13,15-22,27-29H2,1H3,(H,49,59)(H,51,60)/p+1.

What are the key properties of N-[2-chloro-6-[4-[[4-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-[2-(1,2-dihydrotriazol-1-ium-3-yl)ethylamino]acetamide?

N-[2-chloro-6-[4-[[4-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-[2-(1,2-dihydrotriazol-1-ium-3-yl)ethylamino]acetamide has a molecular weight of 868.47 g/mol, XLogP of 0.86, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-6-[4-[[4-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]-2-[2-(1,2-dihydrotriazol-1-ium-3-yl)ethylamino]acetamide is sourced from PubChem (CID 176579856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).