N-[2-[1-[5-[[2-[2-[amino-[(Z)-2-aminoethenyl]amino]ethylamino]acetyl]amino]-6-chloropyridine-2-carbonyl]piperidin-4-yl]oxyethyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide

C40H52ClN13O5 — CID 176581409

About N-[2-[1-[5-[[2-[2-[amino-[(Z)-2-aminoethenyl]amino]ethylamino]acetyl]amino]-6-chloropyridine-2-carbonyl]piperidin-4-yl]oxyethyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide

N-[2-[1-[5-[[2-[2-[amino-[(Z)-2-aminoethenyl]amino]ethylamino]acetyl]amino]-6-chloropyridine-2-carbonyl]piperidin-4-yl]oxyethyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide (PubChem CID 176581409) has the molecular formula C40H52ClN13O5 and a molecular weight of 830.40 g/mol. Its IUPAC name is N-[2-[1-[5-[[2-[2-[amino-[(Z)-2-aminoethenyl]amino]ethylamino]acetyl]amino]-6-chloropyridine-2-carbonyl]piperidin-4-yl]oxyethyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[1-[5-[[2-[2-[amino-[(Z)-2-aminoethenyl]amino]ethylamino]acetyl]amino]-6-chloropyridine-2-carbonyl]piperidin-4-yl]oxyethyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
• PubChem CID: 176581409
• Molecular Formula: C40H52ClN13O5
• Molecular Weight: 830.40 g/mol
• Exact Mass: 829.39
• IUPAC Name: N-[2-[1-[5-[[2-[2-[amino-[(Z)-2-aminoethenyl]amino]ethylamino]acetyl]amino]-6-chloropyridine-2-carbonyl]piperidin-4-yl]oxyethyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
• SMILES: CCc1cc2ncc(CN3CCN(c4ccc(C(=O)NCCOC5CCN(C(=O)c6ccc(NC(=O)CNCCN(N)/C=C\N)c(Cl)n6)CC5)nc4)CC3)cc2[nH]c1=O
• InChI: InChI=1S/C40H52ClN13O5/c1-2-28-22-34-35(50-38(28)56)21-27(23-46-34)26-51-16-18-52(19-17-51)29-3-4-32(47-24-29)39(57)45-11-20-59-30-7-12-53(13-8-30)40(58)33-6-5-31(37(41)49-33)48-36(55)25-44-10-15-54(43)14-9-42/h3-6,9,14,21-24,30,44H,2,7-8,10-13,15-20,25-26,42-43H2,1H3,(H,45,57)(H,48,55)(H,50,56)/b14-9-
• InChIKey: ZWCAYJKHGSFIRL-ZROIWOOFSA-N
• XLogP: 1.44
• TPSA: 233.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	830.40
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[5-[[2-[2-[amino-[(Z)-2-aminoethenyl]amino]ethylamino]acetyl]amino]-6-chloropyridine-2-carbonyl]piperidin-4-yl]oxyethyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide?

The IUPAC name of N-[2-[1-[5-[[2-[2-[amino-[(Z)-2-aminoethenyl]amino]ethylamino]acetyl]amino]-6-chloropyridine-2-carbonyl]piperidin-4-yl]oxyethyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide (CID 176581409) is N-[2-[1-[5-[[2-[2-[amino-[(Z)-2-aminoethenyl]amino]ethylamino]acetyl]amino]-6-chloropyridine-2-carbonyl]piperidin-4-yl]oxyethyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide.

What is the SMILES notation for N-[2-[1-[5-[[2-[2-[amino-[(Z)-2-aminoethenyl]amino]ethylamino]acetyl]amino]-6-chloropyridine-2-carbonyl]piperidin-4-yl]oxyethyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide?

The canonical SMILES for N-[2-[1-[5-[[2-[2-[amino-[(Z)-2-aminoethenyl]amino]ethylamino]acetyl]amino]-6-chloropyridine-2-carbonyl]piperidin-4-yl]oxyethyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide is CCc1cc2ncc(CN3CCN(c4ccc(C(=O)NCCOC5CCN(C(=O)c6ccc(NC(=O)CNCCN(N)/C=C\N)c(Cl)n6)CC5)nc4)CC3)cc2[nH]c1=O.

What is the InChIKey of N-[2-[1-[5-[[2-[2-[amino-[(Z)-2-aminoethenyl]amino]ethylamino]acetyl]amino]-6-chloropyridine-2-carbonyl]piperidin-4-yl]oxyethyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide?

The InChIKey is ZWCAYJKHGSFIRL-ZROIWOOFSA-N. The full InChI is InChI=1S/C40H52ClN13O5/c1-2-28-22-34-35(50-38(28)56)21-27(23-46-34)26-51-16-18-52(19-17-51)29-3-4-32(47-24-29)39(57)45-11-20-59-30-7-12-53(13-8-30)40(58)33-6-5-31(37(41)49-33)48-36(55)25-44-10-15-54(43)14-9-42/h3-6,9,14,21-24,30,44H,2,7-8,10-13,15-20,25-26,42-43H2,1H3,(H,45,57)(H,48,55)(H,50,56)/b14-9-.

What are the key properties of N-[2-[1-[5-[[2-[2-[amino-[(Z)-2-aminoethenyl]amino]ethylamino]acetyl]amino]-6-chloropyridine-2-carbonyl]piperidin-4-yl]oxyethyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide?

N-[2-[1-[5-[[2-[2-[amino-[(Z)-2-aminoethenyl]amino]ethylamino]acetyl]amino]-6-chloropyridine-2-carbonyl]piperidin-4-yl]oxyethyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide has a molecular weight of 830.40 g/mol, XLogP of 1.44, 17 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-[5-[[2-[2-[amino-[(Z)-2-aminoethenyl]amino]ethylamino]acetyl]amino]-6-chloropyridine-2-carbonyl]piperidin-4-yl]oxyethyl]-5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide is sourced from PubChem (CID 176581409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).