2-[1-[(11R)-12-(3,4-dichlorobenzoyl)-3-hydroxy-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]ethyl]benzonitrile

C26H25Cl2N5O2 — CID 155366379

About 2-[1-[(11R)-12-(3,4-dichlorobenzoyl)-3-hydroxy-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]ethyl]benzonitrile

2-[1-[(11R)-12-(3,4-dichlorobenzoyl)-3-hydroxy-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]ethyl]benzonitrile (PubChem CID 155366379) has the molecular formula C26H25Cl2N5O2 and a molecular weight of 510.43 g/mol. Its IUPAC name is 2-[1-[(11R)-12-(3,4-dichlorobenzoyl)-3-hydroxy-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]ethyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[1-[(11R)-12-(3,4-dichlorobenzoyl)-3-hydroxy-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]ethyl]benzonitrile
• PubChem CID: 155366379
• Molecular Formula: C26H25Cl2N5O2
• Molecular Weight: 510.43 g/mol
• Exact Mass: 509.14
• IUPAC Name: 2-[1-[(11R)-12-(3,4-dichlorobenzoyl)-3-hydroxy-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]ethyl]benzonitrile
• SMILES: CC(c1ccccc1C#N)N1CCn2nc3c(c2C1O)CN(C(=O)c1ccc(Cl)c(Cl)c1)[C@H](C)C3
• InChI: InChI=1S/C26H25Cl2N5O2/c1-15-11-23-20(14-32(15)25(34)17-7-8-21(27)22(28)12-17)24-26(35)31(9-10-33(24)30-23)16(2)19-6-4-3-5-18(19)13-29/h3-8,12,15-16,26,35H,9-11,14H2,1-2H3/t15-,16?,26?/m1/s1
• InChIKey: HEWAZKZYXHGAIC-SBOLLAQSSA-N
• XLogP: 4.72
• TPSA: 85.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.43
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(11R)-12-(3,4-dichlorobenzoyl)-3-hydroxy-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]ethyl]benzonitrile?

The IUPAC name of 2-[1-[(11R)-12-(3,4-dichlorobenzoyl)-3-hydroxy-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]ethyl]benzonitrile (CID 155366379) is 2-[1-[(11R)-12-(3,4-dichlorobenzoyl)-3-hydroxy-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]ethyl]benzonitrile.

What is the SMILES notation for 2-[1-[(11R)-12-(3,4-dichlorobenzoyl)-3-hydroxy-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]ethyl]benzonitrile?

The canonical SMILES for 2-[1-[(11R)-12-(3,4-dichlorobenzoyl)-3-hydroxy-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]ethyl]benzonitrile is CC(c1ccccc1C#N)N1CCn2nc3c(c2C1O)CN(C(=O)c1ccc(Cl)c(Cl)c1)[C@H](C)C3.

What is the InChIKey of 2-[1-[(11R)-12-(3,4-dichlorobenzoyl)-3-hydroxy-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]ethyl]benzonitrile?

The InChIKey is HEWAZKZYXHGAIC-SBOLLAQSSA-N. The full InChI is InChI=1S/C26H25Cl2N5O2/c1-15-11-23-20(14-32(15)25(34)17-7-8-21(27)22(28)12-17)24-26(35)31(9-10-33(24)30-23)16(2)19-6-4-3-5-18(19)13-29/h3-8,12,15-16,26,35H,9-11,14H2,1-2H3/t15-,16?,26?/m1/s1.

What are the key properties of 2-[1-[(11R)-12-(3,4-dichlorobenzoyl)-3-hydroxy-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]ethyl]benzonitrile?

2-[1-[(11R)-12-(3,4-dichlorobenzoyl)-3-hydroxy-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]ethyl]benzonitrile has a molecular weight of 510.43 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(11R)-12-(3,4-dichlorobenzoyl)-3-hydroxy-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-4-yl]ethyl]benzonitrile is sourced from PubChem (CID 155366379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).