[7-[(3-methoxyphenyl)methylsulfanyl]-14-methyl-5-(4-methylphenyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-11-yl]methanol

C27H25N3O3S — CID 18559275

About [7-[(3-methoxyphenyl)methylsulfanyl]-14-methyl-5-(4-methylphenyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-11-yl]methanol

[7-[(3-methoxyphenyl)methylsulfanyl]-14-methyl-5-(4-methylphenyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-11-yl]methanol (PubChem CID 18559275) has the molecular formula C27H25N3O3S and a molecular weight of 471.58 g/mol. Its IUPAC name is [7-[(3-methoxyphenyl)methylsulfanyl]-14-methyl-5-(4-methylphenyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-11-yl]methanol.

Molecular Properties

• Compound Name: [7-[(3-methoxyphenyl)methylsulfanyl]-14-methyl-5-(4-methylphenyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-11-yl]methanol
• PubChem CID: 18559275
• Molecular Formula: C27H25N3O3S
• Molecular Weight: 471.58 g/mol
• Exact Mass: 471.16
• IUPAC Name: [7-[(3-methoxyphenyl)methylsulfanyl]-14-methyl-5-(4-methylphenyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-11-yl]methanol
• SMILES: COc1cccc(CSc2nc(-c3ccc(C)cc3)nc3c2Cc2c(CO)cnc(C)c2O3)c1
• InChI: InChI=1S/C27H25N3O3S/c1-16-7-9-19(10-8-16)25-29-26-23(12-22-20(14-31)13-28-17(2)24(22)33-26)27(30-25)34-15-18-5-4-6-21(11-18)32-3/h4-11,13,31H,12,14-15H2,1-3H3
• InChIKey: CCMXFDPOWLUMEO-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 77.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.58
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [7-[(3-methoxyphenyl)methylsulfanyl]-14-methyl-5-(4-methylphenyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-11-yl]methanol?

The IUPAC name of [7-[(3-methoxyphenyl)methylsulfanyl]-14-methyl-5-(4-methylphenyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-11-yl]methanol (CID 18559275) is [7-[(3-methoxyphenyl)methylsulfanyl]-14-methyl-5-(4-methylphenyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-11-yl]methanol.

What is the SMILES notation for [7-[(3-methoxyphenyl)methylsulfanyl]-14-methyl-5-(4-methylphenyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-11-yl]methanol?

The canonical SMILES for [7-[(3-methoxyphenyl)methylsulfanyl]-14-methyl-5-(4-methylphenyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-11-yl]methanol is COc1cccc(CSc2nc(-c3ccc(C)cc3)nc3c2Cc2c(CO)cnc(C)c2O3)c1.

What is the InChIKey of [7-[(3-methoxyphenyl)methylsulfanyl]-14-methyl-5-(4-methylphenyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-11-yl]methanol?

The InChIKey is CCMXFDPOWLUMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3S/c1-16-7-9-19(10-8-16)25-29-26-23(12-22-20(14-31)13-28-17(2)24(22)33-26)27(30-25)34-15-18-5-4-6-21(11-18)32-3/h4-11,13,31H,12,14-15H2,1-3H3.

What are the key properties of [7-[(3-methoxyphenyl)methylsulfanyl]-14-methyl-5-(4-methylphenyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-11-yl]methanol?

[7-[(3-methoxyphenyl)methylsulfanyl]-14-methyl-5-(4-methylphenyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-11-yl]methanol has a molecular weight of 471.58 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[(3-methoxyphenyl)methylsulfanyl]-14-methyl-5-(4-methylphenyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-11-yl]methanol is sourced from PubChem (CID 18559275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).