3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-16-(1-methyl-3-thiophen-2-ylpyrazole-5-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione

C36H39N9O6S — CID 139599308

About 3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-16-(1-methyl-3-thiophen-2-ylpyrazole-5-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione

3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-16-(1-methyl-3-thiophen-2-ylpyrazole-5-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione (PubChem CID 139599308) has the molecular formula C36H39N9O6S and a molecular weight of 725.83 g/mol. Its IUPAC name is 3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-16-(1-methyl-3-thiophen-2-ylpyrazole-5-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione.

Molecular Properties

• Compound Name: 3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-16-(1-methyl-3-thiophen-2-ylpyrazole-5-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione
• PubChem CID: 139599308
• Molecular Formula: C36H39N9O6S
• Molecular Weight: 725.83 g/mol
• Exact Mass: 725.27
• IUPAC Name: 3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-16-(1-methyl-3-thiophen-2-ylpyrazole-5-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione
• SMILES: Cc1cc(CC(=O)N2CCc3c4ncn3CC(=O)NCCN(C(=O)c3cc(-c5cccs5)nn3C)CC(=O)NCCCOc3cccc(c3)C42)on1
• InChI: InChI=1S/C36H39N9O6S/c1-23-16-26(51-41-23)18-33(48)45-12-9-28-34-35(45)24-6-3-7-25(17-24)50-14-5-10-37-31(46)20-43(13-11-38-32(47)21-44(28)22-39-34)36(49)29-19-27(40-42(29)2)30-8-4-15-52-30/h3-4,6-8,15-17,19,22,35H,5,9-14,18,20-21H2,1-2H3,(H,37,46)(H,38,47)
• InChIKey: DALMEVSMPRWLBL-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 169.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.83
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-16-(1-methyl-3-thiophen-2-ylpyrazole-5-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione?

The IUPAC name of 3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-16-(1-methyl-3-thiophen-2-ylpyrazole-5-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione (CID 139599308) is 3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-16-(1-methyl-3-thiophen-2-ylpyrazole-5-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione.

What is the SMILES notation for 3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-16-(1-methyl-3-thiophen-2-ylpyrazole-5-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione?

The canonical SMILES for 3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-16-(1-methyl-3-thiophen-2-ylpyrazole-5-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione is Cc1cc(CC(=O)N2CCc3c4ncn3CC(=O)NCCN(C(=O)c3cc(-c5cccs5)nn3C)CC(=O)NCCCOc3cccc(c3)C42)on1.

What is the InChIKey of 3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-16-(1-methyl-3-thiophen-2-ylpyrazole-5-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione?

The InChIKey is DALMEVSMPRWLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N9O6S/c1-23-16-26(51-41-23)18-33(48)45-12-9-28-34-35(45)24-6-3-7-25(17-24)50-14-5-10-37-31(46)20-43(13-11-38-32(47)21-44(28)22-39-34)36(49)29-19-27(40-42(29)2)30-8-4-15-52-30/h3-4,6-8,15-17,19,22,35H,5,9-14,18,20-21H2,1-2H3,(H,37,46)(H,38,47).

What are the key properties of 3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-16-(1-methyl-3-thiophen-2-ylpyrazole-5-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione?

3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-16-(1-methyl-3-thiophen-2-ylpyrazole-5-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione has a molecular weight of 725.83 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-16-(1-methyl-3-thiophen-2-ylpyrazole-5-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione is sourced from PubChem (CID 139599308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).