1-[(1S,14R)-17-[(4-chlorophenyl)methyl]-3-(quinoxaline-2-carbonyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone

C32H32ClN5O2 — CID 110066343

About 1-[(1S,14R)-17-[(4-chlorophenyl)methyl]-3-(quinoxaline-2-carbonyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone

1-[(1S,14R)-17-[(4-chlorophenyl)methyl]-3-(quinoxaline-2-carbonyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone (PubChem CID 110066343) has the molecular formula C32H32ClN5O2 and a molecular weight of 554.09 g/mol. Its IUPAC name is 1-[(1S,14R)-17-[(4-chlorophenyl)methyl]-3-(quinoxaline-2-carbonyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(1S,14R)-17-[(4-chlorophenyl)methyl]-3-(quinoxaline-2-carbonyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone
• PubChem CID: 110066343
• Molecular Formula: C32H32ClN5O2
• Molecular Weight: 554.09 g/mol
• Exact Mass: 553.22
• IUPAC Name: 1-[(1S,14R)-17-[(4-chlorophenyl)methyl]-3-(quinoxaline-2-carbonyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone
• SMILES: CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)c3cnc4ccccc4n3)Cc3ccccc31)N2Cc1ccc(Cl)cc1
• InChI: InChI=1S/C32H32ClN5O2/c1-22(39)37-17-16-26-14-15-27(38(26)19-23-10-12-25(33)13-11-23)21-36(20-24-6-2-5-9-31(24)37)32(40)30-18-34-28-7-3-4-8-29(28)35-30/h2-13,18,26-27H,14-17,19-21H2,1H3/t26-,27+/m1/s1
• InChIKey: BXHXMGDZAJERFQ-SXOMAYOGSA-N
• XLogP: 5.72
• TPSA: 69.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.09
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,14R)-17-[(4-chlorophenyl)methyl]-3-(quinoxaline-2-carbonyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone?

The IUPAC name of 1-[(1S,14R)-17-[(4-chlorophenyl)methyl]-3-(quinoxaline-2-carbonyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone (CID 110066343) is 1-[(1S,14R)-17-[(4-chlorophenyl)methyl]-3-(quinoxaline-2-carbonyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone.

What is the SMILES notation for 1-[(1S,14R)-17-[(4-chlorophenyl)methyl]-3-(quinoxaline-2-carbonyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone?

The canonical SMILES for 1-[(1S,14R)-17-[(4-chlorophenyl)methyl]-3-(quinoxaline-2-carbonyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone is CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)c3cnc4ccccc4n3)Cc3ccccc31)N2Cc1ccc(Cl)cc1.

What is the InChIKey of 1-[(1S,14R)-17-[(4-chlorophenyl)methyl]-3-(quinoxaline-2-carbonyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone?

The InChIKey is BXHXMGDZAJERFQ-SXOMAYOGSA-N. The full InChI is InChI=1S/C32H32ClN5O2/c1-22(39)37-17-16-26-14-15-27(38(26)19-23-10-12-25(33)13-11-23)21-36(20-24-6-2-5-9-31(24)37)32(40)30-18-34-28-7-3-4-8-29(28)35-30/h2-13,18,26-27H,14-17,19-21H2,1H3/t26-,27+/m1/s1.

What are the key properties of 1-[(1S,14R)-17-[(4-chlorophenyl)methyl]-3-(quinoxaline-2-carbonyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone?

1-[(1S,14R)-17-[(4-chlorophenyl)methyl]-3-(quinoxaline-2-carbonyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone has a molecular weight of 554.09 g/mol, XLogP of 5.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,14R)-17-[(4-chlorophenyl)methyl]-3-(quinoxaline-2-carbonyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone is sourced from PubChem (CID 110066343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).