(3S,8S)-14-methyl-6-(3-methyl-1-benzofuran-2-carbonyl)-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

C32H31N3O6 — CID 163312025

About (3S,8S)-14-methyl-6-(3-methyl-1-benzofuran-2-carbonyl)-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-(3-methyl-1-benzofuran-2-carbonyl)-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 163312025) has the molecular formula C32H31N3O6 and a molecular weight of 553.62 g/mol. Its IUPAC name is (3S,8S)-14-methyl-6-(3-methyl-1-benzofuran-2-carbonyl)-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-(3-methyl-1-benzofuran-2-carbonyl)-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: 163312025
• Molecular Formula: C32H31N3O6
• Molecular Weight: 553.62 g/mol
• Exact Mass: 553.22
• IUPAC Name: (3S,8S)-14-methyl-6-(3-methyl-1-benzofuran-2-carbonyl)-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(C(=O)c3oc4ccccc4c3C)C[C@@H]1NC2=O
• InChI: InChI=1S/C32H31N3O6/c1-19-7-10-22-15-28(19)39-18-29(36)33-16-21-8-11-23(12-9-21)40-27-13-14-35(17-25(27)34-31(22)37)32(38)30-20(2)24-5-3-4-6-26(24)41-30/h3-12,15,25,27H,13-14,16-18H2,1-2H3,(H,33,36)(H,34,37)/t25-,27-/m0/s1
• InChIKey: SSQYBVZIWIUQJI-BDYUSTAISA-N
• XLogP: 4.15
• TPSA: 110.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.62
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S,8S)-14-methyl-6-(3-methyl-1-benzofuran-2-carbonyl)-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-(3-methyl-1-benzofuran-2-carbonyl)-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 163312025) is (3S,8S)-14-methyl-6-(3-methyl-1-benzofuran-2-carbonyl)-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-(3-methyl-1-benzofuran-2-carbonyl)-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-(3-methyl-1-benzofuran-2-carbonyl)-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(C(=O)c3oc4ccccc4c3C)C[C@@H]1NC2=O.

What is the InChIKey of (3S,8S)-14-methyl-6-(3-methyl-1-benzofuran-2-carbonyl)-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 SSQYBVZIWIUQJI-BDYUSTAISA-N. The full InChI is InChI=1S/C32H31N3O6/c1-19-7-10-22-15-28(19)39-18-29(36)33-16-21-8-11-23(12-9-21)40-27-13-14-35(17-25(27)34-31(22)37)32(38)30-20(2)24-5-3-4-6-26(24)41-30/h3-12,15,25,27H,13-14,16-18H2,1-2H3,(H,33,36)(H,34,37)/t25-,27-/m0/s1.

What are the key properties of (3S,8S)-14-methyl-6-(3-methyl-1-benzofuran-2-carbonyl)-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-(3-methyl-1-benzofuran-2-carbonyl)-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 553.62 g/mol, XLogP of 4.15, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S)-14-methyl-6-(3-methyl-1-benzofuran-2-carbonyl)-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 163312025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).