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

C30H29N3O7S2 — CID 18861836

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

2-[9-(4-hydroxy-3-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-(4-methoxyphenyl)propanamide (PubChem CID 18861836) has the molecular formula C30H29N3O7S2 and a molecular weight of 607.71 g/mol. Its IUPAC name is 2-[9-(4-hydroxy-3-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-(4-methoxyphenyl)propanamide.

Molecular Properties

• Compound Name: 2-[9-(4-hydroxy-3-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-(4-methoxyphenyl)propanamide
• PubChem CID: 18861836
• Molecular Formula: C30H29N3O7S2
• Molecular Weight: 607.71 g/mol
• Exact Mass: 607.14
• IUPAC Name: 2-[9-(4-hydroxy-3-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-(4-methoxyphenyl)propanamide
• SMILES: COc1ccc(NC(=O)C(C)N2C(=O)C3C4CC(C3C2=O)C2C(c3ccc(O)c(OC)c3)c3sc(=O)[nH]c3SC42)cc1
• InChI: InChI=1S/C30H29N3O7S2/c1-12(26(35)31-14-5-7-15(39-2)8-6-14)33-28(36)22-16-11-17(23(22)29(33)37)24-21(16)20(25-27(41-24)32-30(38)42-25)13-4-9-18(34)19(10-13)40-3/h4-10,12,16-17,20-24,34H,11H2,1-3H3,(H,31,35)(H,32,38)
• InChIKey: QZDPZFBUEIMDJG-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 138.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.71
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 2-[9-(4-hydroxy-3-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-(4-methoxyphenyl)propanamide (CID 18861836) is 2-[9-(4-hydroxy-3-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-(4-methoxyphenyl)propanamide.

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

The canonical SMILES for 2-[9-(4-hydroxy-3-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-(4-methoxyphenyl)propanamide is COc1ccc(NC(=O)C(C)N2C(=O)C3C4CC(C3C2=O)C2C(c3ccc(O)c(OC)c3)c3sc(=O)[nH]c3SC42)cc1.

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

The InChIKey is QZDPZFBUEIMDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O7S2/c1-12(26(35)31-14-5-7-15(39-2)8-6-14)33-28(36)22-16-11-17(23(22)29(33)37)24-21(16)20(25-27(41-24)32-30(38)42-25)13-4-9-18(34)19(10-13)40-3/h4-10,12,16-17,20-24,34H,11H2,1-3H3,(H,31,35)(H,32,38).

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

2-[9-(4-hydroxy-3-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-(4-methoxyphenyl)propanamide has a molecular weight of 607.71 g/mol, XLogP of 3.66, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-(4-hydroxy-3-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 18861836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).