4-methoxy-1-[3-(2-methylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]butan-2-one

C29H32N4O2S — CID 58256620

About 4-methoxy-1-[3-(2-methylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]butan-2-one

4-methoxy-1-[3-(2-methylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]butan-2-one (PubChem CID 58256620) has the molecular formula C29H32N4O2S and a molecular weight of 500.67 g/mol. Its IUPAC name is 4-methoxy-1-[3-(2-methylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]butan-2-one.

Molecular Properties

• Compound Name: 4-methoxy-1-[3-(2-methylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]butan-2-one
• PubChem CID: 58256620
• Molecular Formula: C29H32N4O2S
• Molecular Weight: 500.67 g/mol
• Exact Mass: 500.22
• IUPAC Name: 4-methoxy-1-[3-(2-methylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]butan-2-one
• SMILES: CCCc1ccc(-c2nn(-c3ccccc3C)c3c2CCCc2nc(CC(=O)CCOC)sc2-3)cn1
• InChI: InChI=1S/C29H32N4O2S/c1-4-8-21-14-13-20(18-30-21)27-23-10-7-11-24-29(36-26(31-24)17-22(34)15-16-35-3)28(23)33(32-27)25-12-6-5-9-19(25)2/h5-6,9,12-14,18H,4,7-8,10-11,15-17H2,1-3H3
• InChIKey: ZXSDCZUHEKDYNW-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 69.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.67
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-[3-(2-methylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]butan-2-one?

The IUPAC name of 4-methoxy-1-[3-(2-methylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]butan-2-one (CID 58256620) is 4-methoxy-1-[3-(2-methylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]butan-2-one.

What is the SMILES notation for 4-methoxy-1-[3-(2-methylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]butan-2-one?

The canonical SMILES for 4-methoxy-1-[3-(2-methylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]butan-2-one is CCCc1ccc(-c2nn(-c3ccccc3C)c3c2CCCc2nc(CC(=O)CCOC)sc2-3)cn1.

What is the InChIKey of 4-methoxy-1-[3-(2-methylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]butan-2-one?

The InChIKey is ZXSDCZUHEKDYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O2S/c1-4-8-21-14-13-20(18-30-21)27-23-10-7-11-24-29(36-26(31-24)17-22(34)15-16-35-3)28(23)33(32-27)25-12-6-5-9-19(25)2/h5-6,9,12-14,18H,4,7-8,10-11,15-17H2,1-3H3.

What are the key properties of 4-methoxy-1-[3-(2-methylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]butan-2-one?

4-methoxy-1-[3-(2-methylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]butan-2-one has a molecular weight of 500.67 g/mol, XLogP of 5.96, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-1-[3-(2-methylphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]butan-2-one is sourced from PubChem (CID 58256620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).