methyl 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)acetate

C21H19N3O5S2 — CID 18861721

About methyl 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)acetate

methyl 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)acetate (PubChem CID 18861721) has the molecular formula C21H19N3O5S2 and a molecular weight of 457.53 g/mol. Its IUPAC name is methyl 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)acetate.

Molecular Properties

• Compound Name: methyl 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)acetate
• PubChem CID: 18861721
• Molecular Formula: C21H19N3O5S2
• Molecular Weight: 457.53 g/mol
• Exact Mass: 457.08
• IUPAC Name: methyl 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)acetate
• SMILES: COC(=O)CN1C(=O)C2C3CC(C2C1=O)C1C(c2cccnc2)c2sc(=O)[nH]c2SC31
• InChI: InChI=1S/C21H19N3O5S2/c1-29-11(25)7-24-19(26)14-9-5-10(15(14)20(24)27)16-13(9)12(8-3-2-4-22-6-8)17-18(30-16)23-21(28)31-17/h2-4,6,9-10,12-16H,5,7H2,1H3,(H,23,28)
• InChIKey: ZYSOJQMXEAXESM-UHFFFAOYSA-N
• XLogP: 1.48
• TPSA: 109.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.53
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	1
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 methyl 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)acetate?

The IUPAC name of methyl 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)acetate (CID 18861721) is methyl 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)acetate.

What is the SMILES notation for methyl 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)acetate?

The canonical SMILES for methyl 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)acetate is COC(=O)CN1C(=O)C2C3CC(C2C1=O)C1C(c2cccnc2)c2sc(=O)[nH]c2SC31.

What is the InChIKey of methyl 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)acetate?

The InChIKey is ZYSOJQMXEAXESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5S2/c1-29-11(25)7-24-19(26)14-9-5-10(15(14)20(24)27)16-13(9)12(8-3-2-4-22-6-8)17-18(30-16)23-21(28)31-17/h2-4,6,9-10,12-16H,5,7H2,1H3,(H,23,28).

What are the key properties of methyl 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)acetate?

methyl 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)acetate has a molecular weight of 457.53 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 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)acetate is sourced from PubChem (CID 18861721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).