(7Z,18R)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-14-(quinoline-2-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C40H40N8O6S — CID 10395356

About (7Z,18R)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-14-(quinoline-2-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(7Z,18R)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-14-(quinoline-2-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 10395356) has the molecular formula C40H40N8O6S and a molecular weight of 760.88 g/mol. Its IUPAC name is (7Z,18R)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-14-(quinoline-2-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (7Z,18R)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-14-(quinoline-2-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 10395356
• Molecular Formula: C40H40N8O6S
• Molecular Weight: 760.88 g/mol
• Exact Mass: 760.28
• IUPAC Name: (7Z,18R)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-14-(quinoline-2-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• SMILES: COc1ccc(-c2nn([C@@H]3CC4C(=O)NC5(C(=O)O)CC5/C=C\CCCCCC(NC(=O)c5ccc6ccccc6n5)C(=O)N4C3)nc2-c2nccs2)cc1
• InChI: InChI=1S/C40H40N8O6S/c1-54-28-16-13-25(14-17-28)33-34(37-41-19-20-55-37)46-48(45-33)27-21-32-36(50)44-40(39(52)53)22-26(40)10-5-3-2-4-6-12-31(38(51)47(32)23-27)43-35(49)30-18-15-24-9-7-8-11-29(24)42-30/h5,7-11,13-20,26-27,31-32H,2-4,6,12,21-23H2,1H3,(H,43,49)(H,44,50)(H,52,53)/b10-5-/t26?,27-,31?,32?,40?/m1/s1
• InChIKey: ADUOVEVKEIYGDK-AQCXEMMFSA-N
• XLogP: 5.05
• TPSA: 181.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	760.88
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7Z,18R)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-14-(quinoline-2-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The IUPAC name of (7Z,18R)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-14-(quinoline-2-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 10395356) is (7Z,18R)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-14-(quinoline-2-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

What is the SMILES notation for (7Z,18R)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-14-(quinoline-2-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The canonical SMILES for (7Z,18R)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-14-(quinoline-2-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is COc1ccc(-c2nn([C@@H]3CC4C(=O)NC5(C(=O)O)CC5/C=C\CCCCCC(NC(=O)c5ccc6ccccc6n5)C(=O)N4C3)nc2-c2nccs2)cc1.

What is the InChIKey of (7Z,18R)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-14-(quinoline-2-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The InChIKey is ADUOVEVKEIYGDK-AQCXEMMFSA-N. The full InChI is InChI=1S/C40H40N8O6S/c1-54-28-16-13-25(14-17-28)33-34(37-41-19-20-55-37)46-48(45-33)27-21-32-36(50)44-40(39(52)53)22-26(40)10-5-3-2-4-6-12-31(38(51)47(32)23-27)43-35(49)30-18-15-24-9-7-8-11-29(24)42-30/h5,7-11,13-20,26-27,31-32H,2-4,6,12,21-23H2,1H3,(H,43,49)(H,44,50)(H,52,53)/b10-5-/t26?,27-,31?,32?,40?/m1/s1.

What are the key properties of (7Z,18R)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-14-(quinoline-2-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

(7Z,18R)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-14-(quinoline-2-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 760.88 g/mol, XLogP of 5.05, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (7Z,18R)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-14-(quinoline-2-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 10395356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).