N-(4-methoxyphenyl)-2-(6,13,15-trioxo-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)propanamide

C28H26N4O5S2 — CID 18861841

About N-(4-methoxyphenyl)-2-(6,13,15-trioxo-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)propanamide

N-(4-methoxyphenyl)-2-(6,13,15-trioxo-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)propanamide (PubChem CID 18861841) has the molecular formula C28H26N4O5S2 and a molecular weight of 562.67 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-(6,13,15-trioxo-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)propanamide.

Molecular Properties

• Compound Name: N-(4-methoxyphenyl)-2-(6,13,15-trioxo-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)propanamide
• PubChem CID: 18861841
• Molecular Formula: C28H26N4O5S2
• Molecular Weight: 562.67 g/mol
• Exact Mass: 562.13
• IUPAC Name: N-(4-methoxyphenyl)-2-(6,13,15-trioxo-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)propanamide
• SMILES: COc1ccc(NC(=O)C(C)N2C(=O)C3C4CC(C3C2=O)C2C(c3cccnc3)c3sc(=O)[nH]c3SC42)cc1
• InChI: InChI=1S/C28H26N4O5S2/c1-12(24(33)30-14-5-7-15(37-2)8-6-14)32-26(34)20-16-10-17(21(20)27(32)35)22-19(16)18(13-4-3-9-29-11-13)23-25(38-22)31-28(36)39-23/h3-9,11-12,16-22H,10H2,1-2H3,(H,30,33)(H,31,36)
• InChIKey: PEPZJWBJNIZNPF-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 121.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.67
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-(6,13,15-trioxo-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)propanamide?

The IUPAC name of N-(4-methoxyphenyl)-2-(6,13,15-trioxo-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)propanamide (CID 18861841) is N-(4-methoxyphenyl)-2-(6,13,15-trioxo-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)propanamide.

What is the SMILES notation for N-(4-methoxyphenyl)-2-(6,13,15-trioxo-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)propanamide?

The canonical SMILES for N-(4-methoxyphenyl)-2-(6,13,15-trioxo-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)propanamide is COc1ccc(NC(=O)C(C)N2C(=O)C3C4CC(C3C2=O)C2C(c3cccnc3)c3sc(=O)[nH]c3SC42)cc1.

What is the InChIKey of N-(4-methoxyphenyl)-2-(6,13,15-trioxo-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)propanamide?

The InChIKey is PEPZJWBJNIZNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O5S2/c1-12(24(33)30-14-5-7-15(37-2)8-6-14)32-26(34)20-16-10-17(21(20)27(32)35)22-19(16)18(13-4-3-9-29-11-13)23-25(38-22)31-28(36)39-23/h3-9,11-12,16-22H,10H2,1-2H3,(H,30,33)(H,31,36).

What are the key properties of N-(4-methoxyphenyl)-2-(6,13,15-trioxo-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)propanamide?

N-(4-methoxyphenyl)-2-(6,13,15-trioxo-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)propanamide has a molecular weight of 562.67 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methoxyphenyl)-2-(6,13,15-trioxo-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)propanamide is sourced from PubChem (CID 18861841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).