[(2S)-1-[3,5-dichloro-4-[[2-methyl-4-(2-phenylimidazol-1-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]pyrrolidin-2-yl]methanamine

C30H28Cl2N6O — CID 59484423

About [(2S)-1-[3,5-dichloro-4-[[2-methyl-4-(2-phenylimidazol-1-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]pyrrolidin-2-yl]methanamine

[(2S)-1-[3,5-dichloro-4-[[2-methyl-4-(2-phenylimidazol-1-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]pyrrolidin-2-yl]methanamine (PubChem CID 59484423) has the molecular formula C30H28Cl2N6O and a molecular weight of 559.50 g/mol. Its IUPAC name is [(2S)-1-[3,5-dichloro-4-[[2-methyl-4-(2-phenylimidazol-1-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]pyrrolidin-2-yl]methanamine.

Molecular Properties

• Compound Name: [(2S)-1-[3,5-dichloro-4-[[2-methyl-4-(2-phenylimidazol-1-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]pyrrolidin-2-yl]methanamine
• PubChem CID: 59484423
• Molecular Formula: C30H28Cl2N6O
• Molecular Weight: 559.50 g/mol
• Exact Mass: 558.17
• IUPAC Name: [(2S)-1-[3,5-dichloro-4-[[2-methyl-4-(2-phenylimidazol-1-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]pyrrolidin-2-yl]methanamine
• SMILES: Cc1cc(-n2ccnc2-c2ccccc2)c2cccc(OCc3c(Cl)cnc(N4CCC[C@H]4CN)c3Cl)c2n1
• InChI: InChI=1S/C30H28Cl2N6O/c1-19-15-25(38-14-12-34-29(38)20-7-3-2-4-8-20)22-10-5-11-26(28(22)36-19)39-18-23-24(31)17-35-30(27(23)32)37-13-6-9-21(37)16-33/h2-5,7-8,10-12,14-15,17,21H,6,9,13,16,18,33H2,1H3/t21-/m0/s1
• InChIKey: QGBBSNWQAPTDDT-NRFANRHFSA-N
• XLogP: 6.60
• TPSA: 82.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.50
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[3,5-dichloro-4-[[2-methyl-4-(2-phenylimidazol-1-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]pyrrolidin-2-yl]methanamine?

The IUPAC name of [(2S)-1-[3,5-dichloro-4-[[2-methyl-4-(2-phenylimidazol-1-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]pyrrolidin-2-yl]methanamine (CID 59484423) is [(2S)-1-[3,5-dichloro-4-[[2-methyl-4-(2-phenylimidazol-1-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]pyrrolidin-2-yl]methanamine.

What is the SMILES notation for [(2S)-1-[3,5-dichloro-4-[[2-methyl-4-(2-phenylimidazol-1-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]pyrrolidin-2-yl]methanamine?

The canonical SMILES for [(2S)-1-[3,5-dichloro-4-[[2-methyl-4-(2-phenylimidazol-1-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]pyrrolidin-2-yl]methanamine is Cc1cc(-n2ccnc2-c2ccccc2)c2cccc(OCc3c(Cl)cnc(N4CCC[C@H]4CN)c3Cl)c2n1.

What is the InChIKey of [(2S)-1-[3,5-dichloro-4-[[2-methyl-4-(2-phenylimidazol-1-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]pyrrolidin-2-yl]methanamine?

The InChIKey is QGBBSNWQAPTDDT-NRFANRHFSA-N. The full InChI is InChI=1S/C30H28Cl2N6O/c1-19-15-25(38-14-12-34-29(38)20-7-3-2-4-8-20)22-10-5-11-26(28(22)36-19)39-18-23-24(31)17-35-30(27(23)32)37-13-6-9-21(37)16-33/h2-5,7-8,10-12,14-15,17,21H,6,9,13,16,18,33H2,1H3/t21-/m0/s1.

What are the key properties of [(2S)-1-[3,5-dichloro-4-[[2-methyl-4-(2-phenylimidazol-1-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]pyrrolidin-2-yl]methanamine?

[(2S)-1-[3,5-dichloro-4-[[2-methyl-4-(2-phenylimidazol-1-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]pyrrolidin-2-yl]methanamine has a molecular weight of 559.50 g/mol, XLogP of 6.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[3,5-dichloro-4-[[2-methyl-4-(2-phenylimidazol-1-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]pyrrolidin-2-yl]methanamine is sourced from PubChem (CID 59484423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).