ethyl 9-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraene-12-carboxylate;9-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraene;9-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraene-12-carboxylic acid

C55H61N15O7S3 — CID 159502891

About ethyl 9-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraene-12-carboxylate;9-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraene;9-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraene-12-carboxylic acid

ethyl 9-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraene-12-carboxylate;9-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraene;9-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraene-12-carboxylic acid (PubChem CID 159502891) has the molecular formula C55H61N15O7S3 and a molecular weight of 1140.39 g/mol. Its IUPAC name is ethyl 9-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraene-12-carboxylate;9-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraene;9-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraene-12-carboxylic acid.

Molecular Properties

• Compound Name: ethyl 9-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraene-12-carboxylate;9-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraene;9-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraene-12-carboxylic acid
• PubChem CID: 159502891
• Molecular Formula: C55H61N15O7S3
• Molecular Weight: 1140.39 g/mol
• Exact Mass: 1139.40
• IUPAC Name: ethyl 9-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraene-12-carboxylate;9-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraene;9-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraene-12-carboxylic acid
• SMILES: CCOC(=O)C1CCN(Cc2ccc(OC)cc2)c2nc(SC)nc3n[nH]c1c23.COc1ccc(CN2CCC(C(=O)O)c3[nH]nc4nc(SC)nc2c34)cc1.COc1ccc(CN2CCCc3[nH]nc4nc(SC)nc2c34)cc1
• InChI: InChI=1S/C20H23N5O3S.C18H19N5O3S.C17H19N5OS/c1-4-28-19(26)14-9-10-25(11-12-5-7-13(27-2)8-6-12)18-15-16(14)23-24-17(15)21-20(22-18)29-3;1-26-11-5-3-10(4-6-11)9-23-8-7-12(17(24)25)14-13-15(22-21-14)19-18(27-2)20-16(13)23;1-23-12-7-5-11(6-8-12)10-22-9-3-4-13-14-15(21-20-13)18-17(24-2)19-16(14)22/h5-8,14H,4,9-11H2,1-3H3,(H,21,22,23,24);3-6,12H,7-9H2,1-2H3,(H,24,25)(H,19,20,21,22);5-8H,3-4,9-10H2,1-2H3,(H,18,19,20,21)
• InChIKey: LZPPMGZQPVAIKI-UHFFFAOYSA-N
• XLogP: 8.84
• TPSA: 264.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1140.39
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of ethyl 9-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraene-12-carboxylate;9-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraene;9-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraene-12-carboxylic acid?

The IUPAC name of ethyl 9-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraene-12-carboxylate;9-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraene;9-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraene-12-carboxylic acid (CID 159502891) is ethyl 9-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraene-12-carboxylate;9-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraene;9-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraene-12-carboxylic acid.

What is the SMILES notation for ethyl 9-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraene-12-carboxylate;9-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraene;9-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraene-12-carboxylic acid?

The canonical SMILES for ethyl 9-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraene-12-carboxylate;9-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraene;9-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraene-12-carboxylic acid is CCOC(=O)C1CCN(Cc2ccc(OC)cc2)c2nc(SC)nc3n[nH]c1c23.COc1ccc(CN2CCC(C(=O)O)c3[nH]nc4nc(SC)nc2c34)cc1.COc1ccc(CN2CCCc3[nH]nc4nc(SC)nc2c34)cc1.

What is the InChIKey of ethyl 9-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraene-12-carboxylate;9-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraene;9-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraene-12-carboxylic acid?

The InChIKey is LZPPMGZQPVAIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S.C18H19N5O3S.C17H19N5OS/c1-4-28-19(26)14-9-10-25(11-12-5-7-13(27-2)8-6-12)18-15-16(14)23-24-17(15)21-20(22-18)29-3;1-26-11-5-3-10(4-6-11)9-23-8-7-12(17(24)25)14-13-15(22-21-14)19-18(27-2)20-16(13)23;1-23-12-7-5-11(6-8-12)10-22-9-3-4-13-14-15(21-20-13)18-17(24-2)19-16(14)22/h5-8,14H,4,9-11H2,1-3H3,(H,21,22,23,24);3-6,12H,7-9H2,1-2H3,(H,24,25)(H,19,20,21,22);5-8H,3-4,9-10H2,1-2H3,(H,18,19,20,21).

What are the key properties of ethyl 9-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraene-12-carboxylate;9-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraene;9-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraene-12-carboxylic acid?

ethyl 9-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraene-12-carboxylate;9-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraene;9-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraene-12-carboxylic acid has a molecular weight of 1140.39 g/mol, XLogP of 8.84, 15 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 9-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraene-12-carboxylate;9-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraene;9-[(4-methoxyphenyl)methyl]-6-methylsulfanyl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),3,5,7-tetraene-12-carboxylic acid is sourced from PubChem (CID 159502891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).