2,2-dimethyl-6-oxo-6-[8-[(4-propan-2-yloxyphenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]hexanoic acid

C28H35N3O4 — CID 121468593

About 2,2-dimethyl-6-oxo-6-[8-[(4-propan-2-yloxyphenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]hexanoic acid

2,2-dimethyl-6-oxo-6-[8-[(4-propan-2-yloxyphenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]hexanoic acid (PubChem CID 121468593) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is 2,2-dimethyl-6-oxo-6-[8-[(4-propan-2-yloxyphenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]hexanoic acid.

Molecular Properties

• Compound Name: 2,2-dimethyl-6-oxo-6-[8-[(4-propan-2-yloxyphenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]hexanoic acid
• PubChem CID: 121468593
• Molecular Formula: C28H35N3O4
• Molecular Weight: 477.61 g/mol
• Exact Mass: 477.26
• IUPAC Name: 2,2-dimethyl-6-oxo-6-[8-[(4-propan-2-yloxyphenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]hexanoic acid
• SMILES: CC(C)Oc1ccc(Cn2c3c(c4cccnc42)CCN(C(=O)CCCC(C)(C)C(=O)O)C3)cc1
• InChI: InChI=1S/C28H35N3O4/c1-19(2)35-21-11-9-20(10-12-21)17-31-24-18-30(25(32)8-5-14-28(3,4)27(33)34)16-13-22(24)23-7-6-15-29-26(23)31/h6-7,9-12,15,19H,5,8,13-14,16-18H2,1-4H3,(H,33,34)
• InChIKey: UZQGCAWFWHXNQL-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 84.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.61
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-oxo-6-[8-[(4-propan-2-yloxyphenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]hexanoic acid?

The IUPAC name of 2,2-dimethyl-6-oxo-6-[8-[(4-propan-2-yloxyphenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]hexanoic acid (CID 121468593) is 2,2-dimethyl-6-oxo-6-[8-[(4-propan-2-yloxyphenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]hexanoic acid.

What is the SMILES notation for 2,2-dimethyl-6-oxo-6-[8-[(4-propan-2-yloxyphenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]hexanoic acid?

The canonical SMILES for 2,2-dimethyl-6-oxo-6-[8-[(4-propan-2-yloxyphenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]hexanoic acid is CC(C)Oc1ccc(Cn2c3c(c4cccnc42)CCN(C(=O)CCCC(C)(C)C(=O)O)C3)cc1.

What is the InChIKey of 2,2-dimethyl-6-oxo-6-[8-[(4-propan-2-yloxyphenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]hexanoic acid?

The InChIKey is UZQGCAWFWHXNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-19(2)35-21-11-9-20(10-12-21)17-31-24-18-30(25(32)8-5-14-28(3,4)27(33)34)16-13-22(24)23-7-6-15-29-26(23)31/h6-7,9-12,15,19H,5,8,13-14,16-18H2,1-4H3,(H,33,34).

What are the key properties of 2,2-dimethyl-6-oxo-6-[8-[(4-propan-2-yloxyphenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]hexanoic acid?

2,2-dimethyl-6-oxo-6-[8-[(4-propan-2-yloxyphenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]hexanoic acid has a molecular weight of 477.61 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-6-oxo-6-[8-[(4-propan-2-yloxyphenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]hexanoic acid is sourced from PubChem (CID 121468593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).