4-methoxy-N-[(1R,9R)-6-oxo-11-quinolin-8-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide

C28H26N4O5S — CID 11884454

About 4-methoxy-N-[(1R,9R)-6-oxo-11-quinolin-8-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide

4-methoxy-N-[(1R,9R)-6-oxo-11-quinolin-8-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide (PubChem CID 11884454) has the molecular formula C28H26N4O5S and a molecular weight of 530.61 g/mol. Its IUPAC name is 4-methoxy-N-[(1R,9R)-6-oxo-11-quinolin-8-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide.

Molecular Properties

• Compound Name: 4-methoxy-N-[(1R,9R)-6-oxo-11-quinolin-8-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide
• PubChem CID: 11884454
• Molecular Formula: C28H26N4O5S
• Molecular Weight: 530.61 g/mol
• Exact Mass: 530.16
• IUPAC Name: 4-methoxy-N-[(1R,9R)-6-oxo-11-quinolin-8-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide
• SMILES: COc1ccc(C(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(S(=O)(=O)c3cccc4cccnc34)C2)cc1
• InChI: InChI=1S/C28H26N4O5S/c1-37-22-9-7-20(8-10-22)27(33)30-23-11-12-24-21-14-18(16-32(24)28(23)34)15-31(17-21)38(35,36)25-6-2-4-19-5-3-13-29-26(19)25/h2-13,18,21H,14-17H2,1H3,(H,30,33)/t18-,21+/m0/s1
• InChIKey: YQAFPHFSOTWTOD-GHTZIAJQSA-N
• XLogP: 3.47
• TPSA: 110.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.61
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(1R,9R)-6-oxo-11-quinolin-8-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide?

The IUPAC name of 4-methoxy-N-[(1R,9R)-6-oxo-11-quinolin-8-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide (CID 11884454) is 4-methoxy-N-[(1R,9R)-6-oxo-11-quinolin-8-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide.

What is the SMILES notation for 4-methoxy-N-[(1R,9R)-6-oxo-11-quinolin-8-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide?

The canonical SMILES for 4-methoxy-N-[(1R,9R)-6-oxo-11-quinolin-8-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide is COc1ccc(C(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(S(=O)(=O)c3cccc4cccnc34)C2)cc1.

What is the InChIKey of 4-methoxy-N-[(1R,9R)-6-oxo-11-quinolin-8-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide?

The InChIKey is YQAFPHFSOTWTOD-GHTZIAJQSA-N. The full InChI is InChI=1S/C28H26N4O5S/c1-37-22-9-7-20(8-10-22)27(33)30-23-11-12-24-21-14-18(16-32(24)28(23)34)15-31(17-21)38(35,36)25-6-2-4-19-5-3-13-29-26(19)25/h2-13,18,21H,14-17H2,1H3,(H,30,33)/t18-,21+/m0/s1.

What are the key properties of 4-methoxy-N-[(1R,9R)-6-oxo-11-quinolin-8-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide?

4-methoxy-N-[(1R,9R)-6-oxo-11-quinolin-8-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide has a molecular weight of 530.61 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[(1R,9R)-6-oxo-11-quinolin-8-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide is sourced from PubChem (CID 11884454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).