(7S)-3-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid

C23H29N7O4 — CID 174207663

About (7S)-3-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid

(7S)-3-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid (PubChem CID 174207663) has the molecular formula C23H29N7O4 and a molecular weight of 467.53 g/mol. Its IUPAC name is (7S)-3-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid.

Molecular Properties

• Compound Name: (7S)-3-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid
• PubChem CID: 174207663
• Molecular Formula: C23H29N7O4
• Molecular Weight: 467.53 g/mol
• Exact Mass: 467.23
• IUPAC Name: (7S)-3-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid
• SMILES: C[C@H]1CCc2c(ccc3c2nc(CCn2cccn2)n3CC(=O)NCC(=O)N(C)C)N1C(=O)O
• InChI: InChI=1S/C23H29N7O4/c1-15-5-6-16-17(30(15)23(33)34)7-8-18-22(16)26-19(9-12-28-11-4-10-25-28)29(18)14-20(31)24-13-21(32)27(2)3/h4,7-8,10-11,15H,5-6,9,12-14H2,1-3H3,(H,24,31)(H,33,34)/t15-/m0/s1
• InChIKey: XYKGPYXZNVPDMA-HNNXBMFYSA-N
• XLogP: 1.50
• TPSA: 125.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.53
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (7S)-3-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid?

The IUPAC name of (7S)-3-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid (CID 174207663) is (7S)-3-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid.

What is the SMILES notation for (7S)-3-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid?

The canonical SMILES for (7S)-3-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid is C[C@H]1CCc2c(ccc3c2nc(CCn2cccn2)n3CC(=O)NCC(=O)N(C)C)N1C(=O)O.

What is the InChIKey of (7S)-3-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid?

The InChIKey is XYKGPYXZNVPDMA-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H29N7O4/c1-15-5-6-16-17(30(15)23(33)34)7-8-18-22(16)26-19(9-12-28-11-4-10-25-28)29(18)14-20(31)24-13-21(32)27(2)3/h4,7-8,10-11,15H,5-6,9,12-14H2,1-3H3,(H,24,31)(H,33,34)/t15-/m0/s1.

What are the key properties of (7S)-3-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid?

(7S)-3-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid has a molecular weight of 467.53 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-3-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid is sourced from PubChem (CID 174207663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).