(11R)-15-(1,5-dimethylpyrazol-4-yl)sulfonyl-11-(2-methylpropyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione

C27H37N7O5S — CID 156584835

About (11R)-15-(1,5-dimethylpyrazol-4-yl)sulfonyl-11-(2-methylpropyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione

(11R)-15-(1,5-dimethylpyrazol-4-yl)sulfonyl-11-(2-methylpropyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione (PubChem CID 156584835) has the molecular formula C27H37N7O5S and a molecular weight of 571.70 g/mol. Its IUPAC name is (11R)-15-(1,5-dimethylpyrazol-4-yl)sulfonyl-11-(2-methylpropyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione.

Molecular Properties

• Compound Name: (11R)-15-(1,5-dimethylpyrazol-4-yl)sulfonyl-11-(2-methylpropyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
• PubChem CID: 156584835
• Molecular Formula: C27H37N7O5S
• Molecular Weight: 571.70 g/mol
• Exact Mass: 571.26
• IUPAC Name: (11R)-15-(1,5-dimethylpyrazol-4-yl)sulfonyl-11-(2-methylpropyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
• SMILES: Cc1c(S(=O)(=O)N2CCCOc3cccc(c3)-c3nccn3CCNC(=O)[C@@H](CC(C)C)NC(=O)C2)cnn1C
• InChI: InChI=1S/C27H37N7O5S/c1-19(2)15-23-27(36)29-10-13-33-12-9-28-26(33)21-7-5-8-22(16-21)39-14-6-11-34(18-25(35)31-23)40(37,38)24-17-30-32(4)20(24)3/h5,7-9,12,16-17,19,23H,6,10-11,13-15,18H2,1-4H3,(H,29,36)(H,31,35)/t23-/m1/s1
• InChIKey: QSMLIMYCDGUBRH-HSZRJFAPSA-N
• XLogP: 1.71
• TPSA: 140.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.70
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (11R)-15-(1,5-dimethylpyrazol-4-yl)sulfonyl-11-(2-methylpropyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione?

The IUPAC name of (11R)-15-(1,5-dimethylpyrazol-4-yl)sulfonyl-11-(2-methylpropyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione (CID 156584835) is (11R)-15-(1,5-dimethylpyrazol-4-yl)sulfonyl-11-(2-methylpropyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione.

What is the SMILES notation for (11R)-15-(1,5-dimethylpyrazol-4-yl)sulfonyl-11-(2-methylpropyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione?

The canonical SMILES for (11R)-15-(1,5-dimethylpyrazol-4-yl)sulfonyl-11-(2-methylpropyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione is Cc1c(S(=O)(=O)N2CCCOc3cccc(c3)-c3nccn3CCNC(=O)[C@@H](CC(C)C)NC(=O)C2)cnn1C.

What is the InChIKey of (11R)-15-(1,5-dimethylpyrazol-4-yl)sulfonyl-11-(2-methylpropyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione?

The InChIKey is QSMLIMYCDGUBRH-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H37N7O5S/c1-19(2)15-23-27(36)29-10-13-33-12-9-28-26(33)21-7-5-8-22(16-21)39-14-6-11-34(18-25(35)31-23)40(37,38)24-17-30-32(4)20(24)3/h5,7-9,12,16-17,19,23H,6,10-11,13-15,18H2,1-4H3,(H,29,36)(H,31,35)/t23-/m1/s1.

What are the key properties of (11R)-15-(1,5-dimethylpyrazol-4-yl)sulfonyl-11-(2-methylpropyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione?

(11R)-15-(1,5-dimethylpyrazol-4-yl)sulfonyl-11-(2-methylpropyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione has a molecular weight of 571.70 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-15-(1,5-dimethylpyrazol-4-yl)sulfonyl-11-(2-methylpropyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione is sourced from PubChem (CID 156584835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).