3-[(1R,9R)-4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide

C29H28N4O3 — CID 92657515

About 3-[(1R,9R)-4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide

3-[(1R,9R)-4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide (PubChem CID 92657515) has the molecular formula C29H28N4O3 and a molecular weight of 480.57 g/mol. Its IUPAC name is 3-[(1R,9R)-4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide.

Molecular Properties

• Compound Name: 3-[(1R,9R)-4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide
• PubChem CID: 92657515
• Molecular Formula: C29H28N4O3
• Molecular Weight: 480.57 g/mol
• Exact Mass: 480.22
• IUPAC Name: 3-[(1R,9R)-4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide
• SMILES: Cc1ccc2c(c1)[C@H]1C[C@@](C)(O2)N(c2cccc(C(=O)NCCc3c[nH]c4ccccc34)c2)C(=O)N1
• InChI: InChI=1S/C29H28N4O3/c1-18-10-11-26-23(14-18)25-16-29(2,36-26)33(28(35)32-25)21-7-5-6-19(15-21)27(34)30-13-12-20-17-31-24-9-4-3-8-22(20)24/h3-11,14-15,17,25,31H,12-13,16H2,1-2H3,(H,30,34)(H,32,35)/t25-,29-/m1/s1
• InChIKey: WCTQOJIHTWCJEU-VAVYLYDRSA-N
• XLogP: 5.22
• TPSA: 86.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.57
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,9R)-4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide?

The IUPAC name of 3-[(1R,9R)-4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide (CID 92657515) is 3-[(1R,9R)-4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide.

What is the SMILES notation for 3-[(1R,9R)-4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide?

The canonical SMILES for 3-[(1R,9R)-4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide is Cc1ccc2c(c1)[C@H]1C[C@@](C)(O2)N(c2cccc(C(=O)NCCc3c[nH]c4ccccc34)c2)C(=O)N1.

What is the InChIKey of 3-[(1R,9R)-4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide?

The InChIKey is WCTQOJIHTWCJEU-VAVYLYDRSA-N. The full InChI is InChI=1S/C29H28N4O3/c1-18-10-11-26-23(14-18)25-16-29(2,36-26)33(28(35)32-25)21-7-5-6-19(15-21)27(34)30-13-12-20-17-31-24-9-4-3-8-22(20)24/h3-11,14-15,17,25,31H,12-13,16H2,1-2H3,(H,30,34)(H,32,35)/t25-,29-/m1/s1.

What are the key properties of 3-[(1R,9R)-4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide?

3-[(1R,9R)-4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide has a molecular weight of 480.57 g/mol, XLogP of 5.22, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,9R)-4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide is sourced from PubChem (CID 92657515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).