(4-hydroxy-13-methyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-(7-tricyclo[5.3.1.03,9]undecanyl)methanone

C31H37NO2 — CID 70953550

About (4-hydroxy-13-methyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-(7-tricyclo[5.3.1.03,9]undecanyl)methanone

(4-hydroxy-13-methyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-(7-tricyclo[5.3.1.03,9]undecanyl)methanone (PubChem CID 70953550) has the molecular formula C31H37NO2 and a molecular weight of 455.64 g/mol. Its IUPAC name is (4-hydroxy-13-methyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-(7-tricyclo[5.3.1.03,9]undecanyl)methanone.

Molecular Properties

• Compound Name: (4-hydroxy-13-methyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-(7-tricyclo[5.3.1.03,9]undecanyl)methanone
• PubChem CID: 70953550
• Molecular Formula: C31H37NO2
• Molecular Weight: 455.64 g/mol
• Exact Mass: 455.28
• IUPAC Name: (4-hydroxy-13-methyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-(7-tricyclo[5.3.1.03,9]undecanyl)methanone
• SMILES: CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2C(=O)C12CCCC3CC(CC3C1)C2
• InChI: InChI=1S/C31H37NO2/c1-20-28-16-23-9-10-26(33)17-27(23)31(20,25-7-3-2-4-8-25)12-13-32(28)29(34)30-11-5-6-22-14-21(18-30)15-24(22)19-30/h2-4,7-10,17,20-22,24,28,33H,5-6,11-16,18-19H2,1H3
• InChIKey: BYCPXJKDASUSKK-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.64
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-13-methyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-(7-tricyclo[5.3.1.03,9]undecanyl)methanone?

The IUPAC name of (4-hydroxy-13-methyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-(7-tricyclo[5.3.1.03,9]undecanyl)methanone (CID 70953550) is (4-hydroxy-13-methyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-(7-tricyclo[5.3.1.03,9]undecanyl)methanone.

What is the SMILES notation for (4-hydroxy-13-methyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-(7-tricyclo[5.3.1.03,9]undecanyl)methanone?

The canonical SMILES for (4-hydroxy-13-methyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-(7-tricyclo[5.3.1.03,9]undecanyl)methanone is CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2C(=O)C12CCCC3CC(CC3C1)C2.

What is the InChIKey of (4-hydroxy-13-methyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-(7-tricyclo[5.3.1.03,9]undecanyl)methanone?

The InChIKey is BYCPXJKDASUSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO2/c1-20-28-16-23-9-10-26(33)17-27(23)31(20,25-7-3-2-4-8-25)12-13-32(28)29(34)30-11-5-6-22-14-21(18-30)15-24(22)19-30/h2-4,7-10,17,20-22,24,28,33H,5-6,11-16,18-19H2,1H3.

What are the key properties of (4-hydroxy-13-methyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-(7-tricyclo[5.3.1.03,9]undecanyl)methanone?

(4-hydroxy-13-methyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-(7-tricyclo[5.3.1.03,9]undecanyl)methanone has a molecular weight of 455.64 g/mol, XLogP of 6.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4-hydroxy-13-methyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-(7-tricyclo[5.3.1.03,9]undecanyl)methanone is sourced from PubChem (CID 70953550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).