(7S)-2-benzyl-7-methyl-3-[(1R)-1-piperidin-4-ylethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid

C26H32N4O2 — CID 174207648

About (7S)-2-benzyl-7-methyl-3-[(1R)-1-piperidin-4-ylethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid

(7S)-2-benzyl-7-methyl-3-[(1R)-1-piperidin-4-ylethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid (PubChem CID 174207648) has the molecular formula C26H32N4O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is (7S)-2-benzyl-7-methyl-3-[(1R)-1-piperidin-4-ylethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid.

Molecular Properties

• Compound Name: (7S)-2-benzyl-7-methyl-3-[(1R)-1-piperidin-4-ylethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid
• PubChem CID: 174207648
• Molecular Formula: C26H32N4O2
• Molecular Weight: 432.57 g/mol
• Exact Mass: 432.25
• IUPAC Name: (7S)-2-benzyl-7-methyl-3-[(1R)-1-piperidin-4-ylethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid
• SMILES: C[C@H](C1CCNCC1)n1c(Cc2ccccc2)nc2c3c(ccc21)N(C(=O)O)[C@@H](C)CC3
• InChI: InChI=1S/C26H32N4O2/c1-17-8-9-21-22(29(17)26(31)32)10-11-23-25(21)28-24(16-19-6-4-3-5-7-19)30(23)18(2)20-12-14-27-15-13-20/h3-7,10-11,17-18,20,27H,8-9,12-16H2,1-2H3,(H,31,32)/t17-,18+/m0/s1
• InChIKey: OJEANTMZLBQXKP-ZWKOTPCHSA-N
• XLogP: 5.01
• TPSA: 70.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.57
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (7S)-2-benzyl-7-methyl-3-[(1R)-1-piperidin-4-ylethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid (CID 174207648) is (7S)-2-benzyl-7-methyl-3-[(1R)-1-piperidin-4-ylethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid.

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

The canonical SMILES for (7S)-2-benzyl-7-methyl-3-[(1R)-1-piperidin-4-ylethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid is C[C@H](C1CCNCC1)n1c(Cc2ccccc2)nc2c3c(ccc21)N(C(=O)O)[C@@H](C)CC3.

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

The InChIKey is OJEANTMZLBQXKP-ZWKOTPCHSA-N. The full InChI is InChI=1S/C26H32N4O2/c1-17-8-9-21-22(29(17)26(31)32)10-11-23-25(21)28-24(16-19-6-4-3-5-7-19)30(23)18(2)20-12-14-27-15-13-20/h3-7,10-11,17-18,20,27H,8-9,12-16H2,1-2H3,(H,31,32)/t17-,18+/m0/s1.

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

(7S)-2-benzyl-7-methyl-3-[(1R)-1-piperidin-4-ylethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid has a molecular weight of 432.57 g/mol, XLogP of 5.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2-benzyl-7-methyl-3-[(1R)-1-piperidin-4-ylethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid is sourced from PubChem (CID 174207648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).