2,2-dimethyl-6-[8-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-6-oxohexanoic acid

C29H32N4O3S — CID 121468594

About 2,2-dimethyl-6-[8-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-6-oxohexanoic acid

2,2-dimethyl-6-[8-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-6-oxohexanoic acid (PubChem CID 121468594) has the molecular formula C29H32N4O3S and a molecular weight of 516.67 g/mol. Its IUPAC name is 2,2-dimethyl-6-[8-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-6-oxohexanoic acid.

Molecular Properties

• Compound Name: 2,2-dimethyl-6-[8-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-6-oxohexanoic acid
• PubChem CID: 121468594
• Molecular Formula: C29H32N4O3S
• Molecular Weight: 516.67 g/mol
• Exact Mass: 516.22
• IUPAC Name: 2,2-dimethyl-6-[8-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-6-oxohexanoic acid
• SMILES: Cc1nc(-c2ccccc2)sc1Cn1c2c(c3cccnc31)CCN(C(=O)CCCC(C)(C)C(=O)O)C2
• InChI: InChI=1S/C29H32N4O3S/c1-19-24(37-27(31-19)20-9-5-4-6-10-20)18-33-23-17-32(25(34)12-7-14-29(2,3)28(35)36)16-13-21(23)22-11-8-15-30-26(22)33/h4-6,8-11,15H,7,12-14,16-18H2,1-3H3,(H,35,36)
• InChIKey: MLCJILORRPFELO-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 88.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.67
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-[8-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-6-oxohexanoic acid?

The IUPAC name of 2,2-dimethyl-6-[8-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-6-oxohexanoic acid (CID 121468594) is 2,2-dimethyl-6-[8-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-6-oxohexanoic acid.

What is the SMILES notation for 2,2-dimethyl-6-[8-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-6-oxohexanoic acid?

The canonical SMILES for 2,2-dimethyl-6-[8-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-6-oxohexanoic acid is Cc1nc(-c2ccccc2)sc1Cn1c2c(c3cccnc31)CCN(C(=O)CCCC(C)(C)C(=O)O)C2.

What is the InChIKey of 2,2-dimethyl-6-[8-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-6-oxohexanoic acid?

The InChIKey is MLCJILORRPFELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3S/c1-19-24(37-27(31-19)20-9-5-4-6-10-20)18-33-23-17-32(25(34)12-7-14-29(2,3)28(35)36)16-13-21(23)22-11-8-15-30-26(22)33/h4-6,8-11,15H,7,12-14,16-18H2,1-3H3,(H,35,36).

What are the key properties of 2,2-dimethyl-6-[8-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-6-oxohexanoic acid?

2,2-dimethyl-6-[8-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-6-oxohexanoic acid has a molecular weight of 516.67 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-6-[8-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-6-oxohexanoic acid is sourced from PubChem (CID 121468594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).