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

C27H34N4O3 — CID 138472724

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

2-benzyl-3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid (PubChem CID 138472724) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is 2-benzyl-3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-benzyl-3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid
• PubChem CID: 138472724
• Molecular Formula: C27H34N4O3
• Molecular Weight: 462.59 g/mol
• Exact Mass: 462.26
• IUPAC Name: 2-benzyl-3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid
• SMILES: CC1CCc2c(ccc3c2nc(Cc2ccccc2)n3CCN2C[C@H](C)O[C@@H](C)C2)N1C(=O)O
• InChI: InChI=1S/C27H34N4O3/c1-18-9-10-22-23(31(18)27(32)33)11-12-24-26(22)28-25(15-21-7-5-4-6-8-21)30(24)14-13-29-16-19(2)34-20(3)17-29/h4-8,11-12,18-20H,9-10,13-17H2,1-3H3,(H,32,33)/t18?,19-,20-/m0/s1
• InChIKey: VSQWDIHSXVOINI-YPJRHXLCSA-N
• XLogP: 4.56
• TPSA: 70.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.59
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-benzyl-3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid (CID 138472724) is 2-benzyl-3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid.

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

The canonical SMILES for 2-benzyl-3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid is CC1CCc2c(ccc3c2nc(Cc2ccccc2)n3CCN2C[C@H](C)O[C@@H](C)C2)N1C(=O)O.

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

The InChIKey is VSQWDIHSXVOINI-YPJRHXLCSA-N. The full InChI is InChI=1S/C27H34N4O3/c1-18-9-10-22-23(31(18)27(32)33)11-12-24-26(22)28-25(15-21-7-5-4-6-8-21)30(24)14-13-29-16-19(2)34-20(3)17-29/h4-8,11-12,18-20H,9-10,13-17H2,1-3H3,(H,32,33)/t18?,19-,20-/m0/s1.

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

2-benzyl-3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid has a molecular weight of 462.59 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid is sourced from PubChem (CID 138472724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).