methyl (7S)-7-methyl-2-[(1R)-1-phenylethyl]-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C26H32N4O2 — CID 138479272

About methyl (7S)-7-methyl-2-[(1R)-1-phenylethyl]-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

methyl (7S)-7-methyl-2-[(1R)-1-phenylethyl]-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 138479272) has the molecular formula C26H32N4O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is methyl (7S)-7-methyl-2-[(1R)-1-phenylethyl]-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

• Compound Name: methyl (7S)-7-methyl-2-[(1R)-1-phenylethyl]-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• PubChem CID: 138479272
• Molecular Formula: C26H32N4O2
• Molecular Weight: 432.57 g/mol
• Exact Mass: 432.25
• IUPAC Name: methyl (7S)-7-methyl-2-[(1R)-1-phenylethyl]-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• SMILES: COC(=O)N1c2ccc3c(nc([C@H](C)c4ccccc4)n3C3CCNCC3)c2CC[C@@H]1C
• InChI: InChI=1S/C26H32N4O2/c1-17-9-10-21-22(29(17)26(31)32-3)11-12-23-24(21)28-25(18(2)19-7-5-4-6-8-19)30(23)20-13-15-27-16-14-20/h4-8,11-12,17-18,20,27H,9-10,13-16H2,1-3H3/t17-,18+/m0/s1
• InChIKey: FBKHAHZAYVRQKN-ZWKOTPCHSA-N
• XLogP: 5.02
• TPSA: 59.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.57
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of methyl (7S)-7-methyl-2-[(1R)-1-phenylethyl]-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 138479272) is methyl (7S)-7-methyl-2-[(1R)-1-phenylethyl]-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

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

The canonical SMILES for methyl (7S)-7-methyl-2-[(1R)-1-phenylethyl]-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc([C@H](C)c4ccccc4)n3C3CCNCC3)c2CC[C@@H]1C.

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

The InChIKey is FBKHAHZAYVRQKN-ZWKOTPCHSA-N. The full InChI is InChI=1S/C26H32N4O2/c1-17-9-10-21-22(29(17)26(31)32-3)11-12-23-24(21)28-25(18(2)19-7-5-4-6-8-19)30(23)20-13-15-27-16-14-20/h4-8,11-12,17-18,20,27H,9-10,13-16H2,1-3H3/t17-,18+/m0/s1.

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

methyl (7S)-7-methyl-2-[(1R)-1-phenylethyl]-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 432.57 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7S)-7-methyl-2-[(1R)-1-phenylethyl]-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 138479272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).