(7S)-3-[(3S)-7-azaspiro[3.5]nonan-3-yl]-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid

C27H32N4O2 — CID 138472607

About (7S)-3-[(3S)-7-azaspiro[3.5]nonan-3-yl]-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid

(7S)-3-[(3S)-7-azaspiro[3.5]nonan-3-yl]-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid (PubChem CID 138472607) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is (7S)-3-[(3S)-7-azaspiro[3.5]nonan-3-yl]-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid.

Molecular Properties

• Compound Name: (7S)-3-[(3S)-7-azaspiro[3.5]nonan-3-yl]-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid
• PubChem CID: 138472607
• Molecular Formula: C27H32N4O2
• Molecular Weight: 444.58 g/mol
• Exact Mass: 444.25
• IUPAC Name: (7S)-3-[(3S)-7-azaspiro[3.5]nonan-3-yl]-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid
• SMILES: C[C@H]1CCc2c(ccc3c2nc(Cc2ccccc2)n3[C@H]2CCC23CCNCC3)N1C(=O)O
• InChI: InChI=1S/C27H32N4O2/c1-18-7-8-20-21(30(18)26(32)33)9-10-22-25(20)29-24(17-19-5-3-2-4-6-19)31(22)23-11-12-27(23)13-15-28-16-14-27/h2-6,9-10,18,23,28H,7-8,11-17H2,1H3,(H,32,33)/t18-,23-/m0/s1
• InChIKey: DTOXTWSAUZMJGM-MBSDFSHPSA-N
• XLogP: 5.15
• TPSA: 70.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.58
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (7S)-3-[(3S)-7-azaspiro[3.5]nonan-3-yl]-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid?

The IUPAC name of (7S)-3-[(3S)-7-azaspiro[3.5]nonan-3-yl]-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid (CID 138472607) is (7S)-3-[(3S)-7-azaspiro[3.5]nonan-3-yl]-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid.

What is the SMILES notation for (7S)-3-[(3S)-7-azaspiro[3.5]nonan-3-yl]-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid?

The canonical SMILES for (7S)-3-[(3S)-7-azaspiro[3.5]nonan-3-yl]-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid is C[C@H]1CCc2c(ccc3c2nc(Cc2ccccc2)n3[C@H]2CCC23CCNCC3)N1C(=O)O.

What is the InChIKey of (7S)-3-[(3S)-7-azaspiro[3.5]nonan-3-yl]-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid?

The InChIKey is DTOXTWSAUZMJGM-MBSDFSHPSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-18-7-8-20-21(30(18)26(32)33)9-10-22-25(20)29-24(17-19-5-3-2-4-6-19)31(22)23-11-12-27(23)13-15-28-16-14-27/h2-6,9-10,18,23,28H,7-8,11-17H2,1H3,(H,32,33)/t18-,23-/m0/s1.

What are the key properties of (7S)-3-[(3S)-7-azaspiro[3.5]nonan-3-yl]-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid?

(7S)-3-[(3S)-7-azaspiro[3.5]nonan-3-yl]-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid has a molecular weight of 444.58 g/mol, XLogP of 5.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-3-[(3S)-7-azaspiro[3.5]nonan-3-yl]-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid is sourced from PubChem (CID 138472607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).