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

C27H32F2N4O2 — CID 154593681

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

methyl (7S)-2-[1-(3,4-difluorophenyl)propan-2-yl]-7-methyl-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 154593681) has the molecular formula C27H32F2N4O2 and a molecular weight of 482.58 g/mol. Its IUPAC name is methyl (7S)-2-[1-(3,4-difluorophenyl)propan-2-yl]-7-methyl-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

• Compound Name: methyl (7S)-2-[1-(3,4-difluorophenyl)propan-2-yl]-7-methyl-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• PubChem CID: 154593681
• Molecular Formula: C27H32F2N4O2
• Molecular Weight: 482.58 g/mol
• Exact Mass: 482.25
• IUPAC Name: methyl (7S)-2-[1-(3,4-difluorophenyl)propan-2-yl]-7-methyl-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• SMILES: COC(=O)N1c2ccc3c(nc(C(C)Cc4ccc(F)c(F)c4)n3C3CCNCC3)c2CC[C@@H]1C
• InChI: InChI=1S/C27H32F2N4O2/c1-16(14-18-5-7-21(28)22(29)15-18)26-31-25-20-6-4-17(2)32(27(34)35-3)23(20)8-9-24(25)33(26)19-10-12-30-13-11-19/h5,7-9,15-17,19,30H,4,6,10-14H2,1-3H3/t16?,17-/m0/s1
• InChIKey: YWMBZVKDVIDBAQ-DJNXLDHESA-N
• XLogP: 5.49
• TPSA: 59.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.58
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of methyl (7S)-2-[1-(3,4-difluorophenyl)propan-2-yl]-7-methyl-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 154593681) is methyl (7S)-2-[1-(3,4-difluorophenyl)propan-2-yl]-7-methyl-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

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

The canonical SMILES for methyl (7S)-2-[1-(3,4-difluorophenyl)propan-2-yl]-7-methyl-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(C(C)Cc4ccc(F)c(F)c4)n3C3CCNCC3)c2CC[C@@H]1C.

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

The InChIKey is YWMBZVKDVIDBAQ-DJNXLDHESA-N. The full InChI is InChI=1S/C27H32F2N4O2/c1-16(14-18-5-7-21(28)22(29)15-18)26-31-25-20-6-4-17(2)32(27(34)35-3)23(20)8-9-24(25)33(26)19-10-12-30-13-11-19/h5,7-9,15-17,19,30H,4,6,10-14H2,1-3H3/t16?,17-/m0/s1.

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

methyl (7S)-2-[1-(3,4-difluorophenyl)propan-2-yl]-7-methyl-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 482.58 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7S)-2-[1-(3,4-difluorophenyl)propan-2-yl]-7-methyl-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 154593681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).