2-methanimidoyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-3-[2-[[2-(1-tricyclo[3.3.0.03,7]octanyl)acetyl]amino]ethylamino]benzamide

C42H56N8O3 — CID 134473548

About 2-methanimidoyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-3-[2-[[2-(1-tricyclo[3.3.0.03,7]octanyl)acetyl]amino]ethylamino]benzamide

2-methanimidoyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-3-[2-[[2-(1-tricyclo[3.3.0.03,7]octanyl)acetyl]amino]ethylamino]benzamide (PubChem CID 134473548) has the molecular formula C42H56N8O3 and a molecular weight of 720.96 g/mol. Its IUPAC name is 2-methanimidoyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-3-[2-[[2-(1-tricyclo[3.3.0.03,7]octanyl)acetyl]amino]ethylamino]benzamide.

Molecular Properties

• Compound Name: 2-methanimidoyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-3-[2-[[2-(1-tricyclo[3.3.0.03,7]octanyl)acetyl]amino]ethylamino]benzamide
• PubChem CID: 134473548
• Molecular Formula: C42H56N8O3
• Molecular Weight: 720.96 g/mol
• Exact Mass: 720.45
• IUPAC Name: 2-methanimidoyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-3-[2-[[2-(1-tricyclo[3.3.0.03,7]octanyl)acetyl]amino]ethylamino]benzamide
• SMILES: [H]/N=C/c1c(NCCNC(=O)CC23CC4CC2CC4C3)cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc1C(=O)NCc1c(CCC)cc(C)[nH]c1=O
• InChI: InChI=1S/C42H56N8O3/c1-5-6-28-15-27(4)48-41(53)36(28)25-47-40(52)34-18-30(29-7-8-38(46-24-29)50-13-11-49(12-14-50)26(2)3)19-37(35(34)23-43)44-9-10-45-39(51)22-42-20-31-16-33(42)17-32(31)21-42/h7-8,15,18-19,23-24,26,31-33,43-44H,5-6,9-14,16-17,20-22,25H2,1-4H3,(H,45,51)(H,47,52)(H,48,53)/b43-23+
• InChIKey: SICFECZKQXBDFQ-MODVXTFTSA-N
• XLogP: 5.51
• TPSA: 146.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.96
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methanimidoyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-3-[2-[[2-(1-tricyclo[3.3.0.03,7]octanyl)acetyl]amino]ethylamino]benzamide?

The IUPAC name of 2-methanimidoyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-3-[2-[[2-(1-tricyclo[3.3.0.03,7]octanyl)acetyl]amino]ethylamino]benzamide (CID 134473548) is 2-methanimidoyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-3-[2-[[2-(1-tricyclo[3.3.0.03,7]octanyl)acetyl]amino]ethylamino]benzamide.

What is the SMILES notation for 2-methanimidoyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-3-[2-[[2-(1-tricyclo[3.3.0.03,7]octanyl)acetyl]amino]ethylamino]benzamide?

The canonical SMILES for 2-methanimidoyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-3-[2-[[2-(1-tricyclo[3.3.0.03,7]octanyl)acetyl]amino]ethylamino]benzamide is [H]/N=C/c1c(NCCNC(=O)CC23CC4CC2CC4C3)cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc1C(=O)NCc1c(CCC)cc(C)[nH]c1=O.

What is the InChIKey of 2-methanimidoyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-3-[2-[[2-(1-tricyclo[3.3.0.03,7]octanyl)acetyl]amino]ethylamino]benzamide?

The InChIKey is SICFECZKQXBDFQ-MODVXTFTSA-N. The full InChI is InChI=1S/C42H56N8O3/c1-5-6-28-15-27(4)48-41(53)36(28)25-47-40(52)34-18-30(29-7-8-38(46-24-29)50-13-11-49(12-14-50)26(2)3)19-37(35(34)23-43)44-9-10-45-39(51)22-42-20-31-16-33(42)17-32(31)21-42/h7-8,15,18-19,23-24,26,31-33,43-44H,5-6,9-14,16-17,20-22,25H2,1-4H3,(H,45,51)(H,47,52)(H,48,53)/b43-23+.

What are the key properties of 2-methanimidoyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-3-[2-[[2-(1-tricyclo[3.3.0.03,7]octanyl)acetyl]amino]ethylamino]benzamide?

2-methanimidoyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-3-[2-[[2-(1-tricyclo[3.3.0.03,7]octanyl)acetyl]amino]ethylamino]benzamide has a molecular weight of 720.96 g/mol, XLogP of 5.51, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methanimidoyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-3-[2-[[2-(1-tricyclo[3.3.0.03,7]octanyl)acetyl]amino]ethylamino]benzamide is sourced from PubChem (CID 134473548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).