19-hydroxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-20-[3-(2-methoxyethyl)-1-(methylaminomethyl)cyclopentyl]oxy-16-methylimino-15,17-diazatricyclo[16.3.1.07,11]docosa-1(22),4,18,20-tetraen-13-yn-6-one

C39H52N4O6 — CID 163084773

About 19-hydroxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-20-[3-(2-methoxyethyl)-1-(methylaminomethyl)cyclopentyl]oxy-16-methylimino-15,17-diazatricyclo[16.3.1.07,11]docosa-1(22),4,18,20-tetraen-13-yn-6-one

19-hydroxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-20-[3-(2-methoxyethyl)-1-(methylaminomethyl)cyclopentyl]oxy-16-methylimino-15,17-diazatricyclo[16.3.1.07,11]docosa-1(22),4,18,20-tetraen-13-yn-6-one (PubChem CID 163084773) has the molecular formula C39H52N4O6 and a molecular weight of 672.87 g/mol. Its IUPAC name is 19-hydroxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-20-[3-(2-methoxyethyl)-1-(methylaminomethyl)cyclopentyl]oxy-16-methylimino-15,17-diazatricyclo[16.3.1.07,11]docosa-1(22),4,18,20-tetraen-13-yn-6-one.

Molecular Properties

• Compound Name: 19-hydroxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-20-[3-(2-methoxyethyl)-1-(methylaminomethyl)cyclopentyl]oxy-16-methylimino-15,17-diazatricyclo[16.3.1.07,11]docosa-1(22),4,18,20-tetraen-13-yn-6-one
• PubChem CID: 163084773
• Molecular Formula: C39H52N4O6
• Molecular Weight: 672.87 g/mol
• Exact Mass: 672.39
• IUPAC Name: 19-hydroxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-20-[3-(2-methoxyethyl)-1-(methylaminomethyl)cyclopentyl]oxy-16-methylimino-15,17-diazatricyclo[16.3.1.07,11]docosa-1(22),4,18,20-tetraen-13-yn-6-one
• SMILES: C/N=C1/NC#CCC2CCCC2(Cc2ccc(O)c(OC)c2)C(=O)C=CCCc2cc(c(O)c(OC3(CNC)CCC(CCOC)C3)c2)N1
• InChI: InChI=1S/C39H52N4O6/c1-40-26-38(18-15-27(24-38)16-20-47-3)49-34-22-28-9-5-6-12-35(45)39(25-29-13-14-32(44)33(23-29)48-4)17-7-10-30(39)11-8-19-42-37(41-2)43-31(21-28)36(34)46/h6,12-14,21-23,27,30,40,44,46H,5,7,9-11,15-18,20,24-26H2,1-4H3,(H2,41,42,43)
• InChIKey: CDTIAAOKOLNQBI-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 133.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.87
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 19-hydroxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-20-[3-(2-methoxyethyl)-1-(methylaminomethyl)cyclopentyl]oxy-16-methylimino-15,17-diazatricyclo[16.3.1.07,11]docosa-1(22),4,18,20-tetraen-13-yn-6-one?

The IUPAC name of 19-hydroxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-20-[3-(2-methoxyethyl)-1-(methylaminomethyl)cyclopentyl]oxy-16-methylimino-15,17-diazatricyclo[16.3.1.07,11]docosa-1(22),4,18,20-tetraen-13-yn-6-one (CID 163084773) is 19-hydroxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-20-[3-(2-methoxyethyl)-1-(methylaminomethyl)cyclopentyl]oxy-16-methylimino-15,17-diazatricyclo[16.3.1.07,11]docosa-1(22),4,18,20-tetraen-13-yn-6-one.

What is the SMILES notation for 19-hydroxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-20-[3-(2-methoxyethyl)-1-(methylaminomethyl)cyclopentyl]oxy-16-methylimino-15,17-diazatricyclo[16.3.1.07,11]docosa-1(22),4,18,20-tetraen-13-yn-6-one?

The canonical SMILES for 19-hydroxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-20-[3-(2-methoxyethyl)-1-(methylaminomethyl)cyclopentyl]oxy-16-methylimino-15,17-diazatricyclo[16.3.1.07,11]docosa-1(22),4,18,20-tetraen-13-yn-6-one is C/N=C1/NC#CCC2CCCC2(Cc2ccc(O)c(OC)c2)C(=O)C=CCCc2cc(c(O)c(OC3(CNC)CCC(CCOC)C3)c2)N1.

What is the InChIKey of 19-hydroxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-20-[3-(2-methoxyethyl)-1-(methylaminomethyl)cyclopentyl]oxy-16-methylimino-15,17-diazatricyclo[16.3.1.07,11]docosa-1(22),4,18,20-tetraen-13-yn-6-one?

The InChIKey is CDTIAAOKOLNQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52N4O6/c1-40-26-38(18-15-27(24-38)16-20-47-3)49-34-22-28-9-5-6-12-35(45)39(25-29-13-14-32(44)33(23-29)48-4)17-7-10-30(39)11-8-19-42-37(41-2)43-31(21-28)36(34)46/h6,12-14,21-23,27,30,40,44,46H,5,7,9-11,15-18,20,24-26H2,1-4H3,(H2,41,42,43).

What are the key properties of 19-hydroxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-20-[3-(2-methoxyethyl)-1-(methylaminomethyl)cyclopentyl]oxy-16-methylimino-15,17-diazatricyclo[16.3.1.07,11]docosa-1(22),4,18,20-tetraen-13-yn-6-one?

19-hydroxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-20-[3-(2-methoxyethyl)-1-(methylaminomethyl)cyclopentyl]oxy-16-methylimino-15,17-diazatricyclo[16.3.1.07,11]docosa-1(22),4,18,20-tetraen-13-yn-6-one has a molecular weight of 672.87 g/mol, XLogP of 5.72, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 19-hydroxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-20-[3-(2-methoxyethyl)-1-(methylaminomethyl)cyclopentyl]oxy-16-methylimino-15,17-diazatricyclo[16.3.1.07,11]docosa-1(22),4,18,20-tetraen-13-yn-6-one is sourced from PubChem (CID 163084773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).