(3S,8S)-14-methyl-6-(5-methylsulfonyl-2-pyridinyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione

C28H30N4O6S — CID 164692284

About (3S,8S)-14-methyl-6-(5-methylsulfonyl-2-pyridinyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione

(3S,8S)-14-methyl-6-(5-methylsulfonyl-2-pyridinyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione (PubChem CID 164692284) has the molecular formula C28H30N4O6S and a molecular weight of 550.64 g/mol. Its IUPAC name is (3S,8S)-14-methyl-6-(5-methylsulfonyl-2-pyridinyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione.

Molecular Properties

• Compound Name: (3S,8S)-14-methyl-6-(5-methylsulfonyl-2-pyridinyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
• PubChem CID: 164692284
• Molecular Formula: C28H30N4O6S
• Molecular Weight: 550.64 g/mol
• Exact Mass: 550.19
• IUPAC Name: (3S,8S)-14-methyl-6-(5-methylsulfonyl-2-pyridinyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
• SMILES: Cc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CCN(c3ccc(S(C)(=O)=O)cn3)C[C@@H]1NC2=O
• InChI: InChI=1S/C28H30N4O6S/c1-18-3-6-20-13-25(18)37-17-27(33)30-14-19-4-7-21(8-5-19)38-24-11-12-32(16-23(24)31-28(20)34)26-10-9-22(15-29-26)39(2,35)36/h3-10,13,15,23-24H,11-12,14,16-17H2,1-2H3,(H,30,33)(H,31,34)/t23-,24-/m0/s1
• InChIKey: QYVYQJOWTQNZJT-ZEQRLZLVSA-N
• XLogP: 2.26
• TPSA: 126.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.64
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,8S)-14-methyl-6-(5-methylsulfonyl-2-pyridinyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione?

The IUPAC name of (3S,8S)-14-methyl-6-(5-methylsulfonyl-2-pyridinyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione (CID 164692284) is (3S,8S)-14-methyl-6-(5-methylsulfonyl-2-pyridinyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione.

What is the SMILES notation for (3S,8S)-14-methyl-6-(5-methylsulfonyl-2-pyridinyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione?

The canonical SMILES for (3S,8S)-14-methyl-6-(5-methylsulfonyl-2-pyridinyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione is Cc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CCN(c3ccc(S(C)(=O)=O)cn3)C[C@@H]1NC2=O.

What is the InChIKey of (3S,8S)-14-methyl-6-(5-methylsulfonyl-2-pyridinyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione?

The InChIKey is QYVYQJOWTQNZJT-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H30N4O6S/c1-18-3-6-20-13-25(18)37-17-27(33)30-14-19-4-7-21(8-5-19)38-24-11-12-32(16-23(24)31-28(20)34)26-10-9-22(15-29-26)39(2,35)36/h3-10,13,15,23-24H,11-12,14,16-17H2,1-2H3,(H,30,33)(H,31,34)/t23-,24-/m0/s1.

What are the key properties of (3S,8S)-14-methyl-6-(5-methylsulfonyl-2-pyridinyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione?

(3S,8S)-14-methyl-6-(5-methylsulfonyl-2-pyridinyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione has a molecular weight of 550.64 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S)-14-methyl-6-(5-methylsulfonyl-2-pyridinyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione is sourced from PubChem (CID 164692284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).