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

C25H26Cl2N6O — CID 59483906

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

[(2S)-1-[3,5-dichloro-4-[[2-methyl-4-(1-methylimidazol-2-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]pyrrolidin-2-yl]methanamine (PubChem CID 59483906) has the molecular formula C25H26Cl2N6O and a molecular weight of 497.43 g/mol. Its IUPAC name is [(2S)-1-[3,5-dichloro-4-[[2-methyl-4-(1-methylimidazol-2-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]pyrrolidin-2-yl]methanamine.

Molecular Properties

• Compound Name: [(2S)-1-[3,5-dichloro-4-[[2-methyl-4-(1-methylimidazol-2-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]pyrrolidin-2-yl]methanamine
• PubChem CID: 59483906
• Molecular Formula: C25H26Cl2N6O
• Molecular Weight: 497.43 g/mol
• Exact Mass: 496.15
• IUPAC Name: [(2S)-1-[3,5-dichloro-4-[[2-methyl-4-(1-methylimidazol-2-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]pyrrolidin-2-yl]methanamine
• SMILES: Cc1cc(-c2nccn2C)c2cccc(OCc3c(Cl)cnc(N4CCC[C@H]4CN)c3Cl)c2n1
• InChI: InChI=1S/C25H26Cl2N6O/c1-15-11-18(24-29-8-10-32(24)2)17-6-3-7-21(23(17)31-15)34-14-19-20(26)13-30-25(22(19)27)33-9-4-5-16(33)12-28/h3,6-8,10-11,13,16H,4-5,9,12,14,28H2,1-2H3/t16-/m0/s1
• InChIKey: QKEUQQRTUXSERA-INIZCTEOSA-N
• XLogP: 5.15
• TPSA: 82.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.43
LogP ≤ 5	5.15
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-(1-methylimidazol-2-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]pyrrolidin-2-yl]methanamine?

The IUPAC name of [(2S)-1-[3,5-dichloro-4-[[2-methyl-4-(1-methylimidazol-2-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]pyrrolidin-2-yl]methanamine (CID 59483906) is [(2S)-1-[3,5-dichloro-4-[[2-methyl-4-(1-methylimidazol-2-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-(1-methylimidazol-2-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]pyrrolidin-2-yl]methanamine?

The canonical SMILES for [(2S)-1-[3,5-dichloro-4-[[2-methyl-4-(1-methylimidazol-2-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]pyrrolidin-2-yl]methanamine is Cc1cc(-c2nccn2C)c2cccc(OCc3c(Cl)cnc(N4CCC[C@H]4CN)c3Cl)c2n1.

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

The InChIKey is QKEUQQRTUXSERA-INIZCTEOSA-N. The full InChI is InChI=1S/C25H26Cl2N6O/c1-15-11-18(24-29-8-10-32(24)2)17-6-3-7-21(23(17)31-15)34-14-19-20(26)13-30-25(22(19)27)33-9-4-5-16(33)12-28/h3,6-8,10-11,13,16H,4-5,9,12,14,28H2,1-2H3/t16-/m0/s1.

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

[(2S)-1-[3,5-dichloro-4-[[2-methyl-4-(1-methylimidazol-2-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]pyrrolidin-2-yl]methanamine has a molecular weight of 497.43 g/mol, XLogP of 5.15, 6 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-(1-methylimidazol-2-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]pyrrolidin-2-yl]methanamine is sourced from PubChem (CID 59483906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).