1-[6-[(4-chlorophenyl)methyl]-2-(2-methoxyacetyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-(2-methoxyphenyl)ethanone

C32H38ClN3O4 — CID 110068240

About 1-[6-[(4-chlorophenyl)methyl]-2-(2-methoxyacetyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-(2-methoxyphenyl)ethanone

1-[6-[(4-chlorophenyl)methyl]-2-(2-methoxyacetyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-(2-methoxyphenyl)ethanone (PubChem CID 110068240) has the molecular formula C32H38ClN3O4 and a molecular weight of 564.13 g/mol. Its IUPAC name is 1-[6-[(4-chlorophenyl)methyl]-2-(2-methoxyacetyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-(2-methoxyphenyl)ethanone.

Molecular Properties

• Compound Name: 1-[6-[(4-chlorophenyl)methyl]-2-(2-methoxyacetyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-(2-methoxyphenyl)ethanone
• PubChem CID: 110068240
• Molecular Formula: C32H38ClN3O4
• Molecular Weight: 564.13 g/mol
• Exact Mass: 563.26
• IUPAC Name: 1-[6-[(4-chlorophenyl)methyl]-2-(2-methoxyacetyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-(2-methoxyphenyl)ethanone
• SMILES: COCC(=O)N1CCCN(Cc2ccc(Cl)cc2)CCCN(C(=O)Cc2ccccc2OC)Cc2ccccc21
• InChI: InChI=1S/C32H38ClN3O4/c1-39-24-32(38)36-20-8-18-34(22-25-13-15-28(33)16-14-25)17-7-19-35(23-27-10-3-5-11-29(27)36)31(37)21-26-9-4-6-12-30(26)40-2/h3-6,9-16H,7-8,17-24H2,1-2H3
• InChIKey: RHLJMLPKCBFHJX-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 62.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.13
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4-chlorophenyl)methyl]-2-(2-methoxyacetyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-(2-methoxyphenyl)ethanone?

The IUPAC name of 1-[6-[(4-chlorophenyl)methyl]-2-(2-methoxyacetyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-(2-methoxyphenyl)ethanone (CID 110068240) is 1-[6-[(4-chlorophenyl)methyl]-2-(2-methoxyacetyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-(2-methoxyphenyl)ethanone.

What is the SMILES notation for 1-[6-[(4-chlorophenyl)methyl]-2-(2-methoxyacetyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-(2-methoxyphenyl)ethanone?

The canonical SMILES for 1-[6-[(4-chlorophenyl)methyl]-2-(2-methoxyacetyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-(2-methoxyphenyl)ethanone is COCC(=O)N1CCCN(Cc2ccc(Cl)cc2)CCCN(C(=O)Cc2ccccc2OC)Cc2ccccc21.

What is the InChIKey of 1-[6-[(4-chlorophenyl)methyl]-2-(2-methoxyacetyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-(2-methoxyphenyl)ethanone?

The InChIKey is RHLJMLPKCBFHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN3O4/c1-39-24-32(38)36-20-8-18-34(22-25-13-15-28(33)16-14-25)17-7-19-35(23-27-10-3-5-11-29(27)36)31(37)21-26-9-4-6-12-30(26)40-2/h3-6,9-16H,7-8,17-24H2,1-2H3.

What are the key properties of 1-[6-[(4-chlorophenyl)methyl]-2-(2-methoxyacetyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-(2-methoxyphenyl)ethanone?

1-[6-[(4-chlorophenyl)methyl]-2-(2-methoxyacetyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-(2-methoxyphenyl)ethanone has a molecular weight of 564.13 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[(4-chlorophenyl)methyl]-2-(2-methoxyacetyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-(2-methoxyphenyl)ethanone is sourced from PubChem (CID 110068240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).