2-[(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-[4-[(3-methylphenyl)methoxy]benzoyl]cyclopentane-1-carboxylic acid

C30H29N3O5 — CID 123653390

About 2-[(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-[4-[(3-methylphenyl)methoxy]benzoyl]cyclopentane-1-carboxylic acid

2-[(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-[4-[(3-methylphenyl)methoxy]benzoyl]cyclopentane-1-carboxylic acid (PubChem CID 123653390) has the molecular formula C30H29N3O5 and a molecular weight of 511.58 g/mol. Its IUPAC name is 2-[(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-[4-[(3-methylphenyl)methoxy]benzoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-[4-[(3-methylphenyl)methoxy]benzoyl]cyclopentane-1-carboxylic acid
• PubChem CID: 123653390
• Molecular Formula: C30H29N3O5
• Molecular Weight: 511.58 g/mol
• Exact Mass: 511.21
• IUPAC Name: 2-[(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-[4-[(3-methylphenyl)methoxy]benzoyl]cyclopentane-1-carboxylic acid
• SMILES: Cc1cccc(COc2ccc(C(=O)C3CCC(Cn4nnc5ccc(C)cc5c4=O)C3C(=O)O)cc2)c1
• InChI: InChI=1S/C30H29N3O5/c1-18-4-3-5-20(14-18)17-38-23-10-7-21(8-11-23)28(34)24-12-9-22(27(24)30(36)37)16-33-29(35)25-15-19(2)6-13-26(25)31-32-33/h3-8,10-11,13-15,22,24,27H,9,12,16-17H2,1-2H3,(H,36,37)
• InChIKey: XNWPYZDUDOKGDS-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 111.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.58
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-[4-[(3-methylphenyl)methoxy]benzoyl]cyclopentane-1-carboxylic acid?

The IUPAC name of 2-[(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-[4-[(3-methylphenyl)methoxy]benzoyl]cyclopentane-1-carboxylic acid (CID 123653390) is 2-[(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-[4-[(3-methylphenyl)methoxy]benzoyl]cyclopentane-1-carboxylic acid.

What is the SMILES notation for 2-[(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-[4-[(3-methylphenyl)methoxy]benzoyl]cyclopentane-1-carboxylic acid?

The canonical SMILES for 2-[(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-[4-[(3-methylphenyl)methoxy]benzoyl]cyclopentane-1-carboxylic acid is Cc1cccc(COc2ccc(C(=O)C3CCC(Cn4nnc5ccc(C)cc5c4=O)C3C(=O)O)cc2)c1.

What is the InChIKey of 2-[(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-[4-[(3-methylphenyl)methoxy]benzoyl]cyclopentane-1-carboxylic acid?

The InChIKey is XNWPYZDUDOKGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O5/c1-18-4-3-5-20(14-18)17-38-23-10-7-21(8-11-23)28(34)24-12-9-22(27(24)30(36)37)16-33-29(35)25-15-19(2)6-13-26(25)31-32-33/h3-8,10-11,13-15,22,24,27H,9,12,16-17H2,1-2H3,(H,36,37).

What are the key properties of 2-[(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-[4-[(3-methylphenyl)methoxy]benzoyl]cyclopentane-1-carboxylic acid?

2-[(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-[4-[(3-methylphenyl)methoxy]benzoyl]cyclopentane-1-carboxylic acid has a molecular weight of 511.58 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-[4-[(3-methylphenyl)methoxy]benzoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 123653390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).