1-[17,20-dihydroxy-2,18-dimethyl-7-(2-methylphenyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-quinolin-2-ylsulfanylethanone

C38H41N3O3S — CID 75304536

About 1-[17,20-dihydroxy-2,18-dimethyl-7-(2-methylphenyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-quinolin-2-ylsulfanylethanone

1-[17,20-dihydroxy-2,18-dimethyl-7-(2-methylphenyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-quinolin-2-ylsulfanylethanone (PubChem CID 75304536) has the molecular formula C38H41N3O3S and a molecular weight of 619.83 g/mol. Its IUPAC name is 1-[17,20-dihydroxy-2,18-dimethyl-7-(2-methylphenyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-quinolin-2-ylsulfanylethanone.

Molecular Properties

• Compound Name: 1-[17,20-dihydroxy-2,18-dimethyl-7-(2-methylphenyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-quinolin-2-ylsulfanylethanone
• PubChem CID: 75304536
• Molecular Formula: C38H41N3O3S
• Molecular Weight: 619.83 g/mol
• Exact Mass: 619.29
• IUPAC Name: 1-[17,20-dihydroxy-2,18-dimethyl-7-(2-methylphenyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-quinolin-2-ylsulfanylethanone
• SMILES: Cc1ccccc1-n1ncc2c1C=C1CCC3C(C(O)CC4(C)C3CCC4(O)C(=O)CSc3ccc4ccccc4n3)C1(C)C2
• InChI: InChI=1S/C38H41N3O3S/c1-23-8-4-7-11-30(23)41-31-18-26-13-14-27-28-16-17-38(44,33(43)22-45-34-15-12-24-9-5-6-10-29(24)40-34)37(28,3)20-32(42)35(27)36(26,2)19-25(31)21-39-41/h4-12,15,18,21,27-28,32,35,42,44H,13-14,16-17,19-20,22H2,1-3H3
• InChIKey: HGZDEKYWWWUAJC-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 88.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.83
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[17,20-dihydroxy-2,18-dimethyl-7-(2-methylphenyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-quinolin-2-ylsulfanylethanone?

The IUPAC name of 1-[17,20-dihydroxy-2,18-dimethyl-7-(2-methylphenyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-quinolin-2-ylsulfanylethanone (CID 75304536) is 1-[17,20-dihydroxy-2,18-dimethyl-7-(2-methylphenyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-quinolin-2-ylsulfanylethanone.

What is the SMILES notation for 1-[17,20-dihydroxy-2,18-dimethyl-7-(2-methylphenyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-quinolin-2-ylsulfanylethanone?

The canonical SMILES for 1-[17,20-dihydroxy-2,18-dimethyl-7-(2-methylphenyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-quinolin-2-ylsulfanylethanone is Cc1ccccc1-n1ncc2c1C=C1CCC3C(C(O)CC4(C)C3CCC4(O)C(=O)CSc3ccc4ccccc4n3)C1(C)C2.

What is the InChIKey of 1-[17,20-dihydroxy-2,18-dimethyl-7-(2-methylphenyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-quinolin-2-ylsulfanylethanone?

The InChIKey is HGZDEKYWWWUAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N3O3S/c1-23-8-4-7-11-30(23)41-31-18-26-13-14-27-28-16-17-38(44,33(43)22-45-34-15-12-24-9-5-6-10-29(24)40-34)37(28,3)20-32(42)35(27)36(26,2)19-25(31)21-39-41/h4-12,15,18,21,27-28,32,35,42,44H,13-14,16-17,19-20,22H2,1-3H3.

What are the key properties of 1-[17,20-dihydroxy-2,18-dimethyl-7-(2-methylphenyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-quinolin-2-ylsulfanylethanone?

1-[17,20-dihydroxy-2,18-dimethyl-7-(2-methylphenyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-quinolin-2-ylsulfanylethanone has a molecular weight of 619.83 g/mol, XLogP of 6.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[17,20-dihydroxy-2,18-dimethyl-7-(2-methylphenyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-quinolin-2-ylsulfanylethanone is sourced from PubChem (CID 75304536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).