methyl 3-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]methoxy]benzoate

C25H22Cl2N4O3 — CID 162751456

About methyl 3-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]methoxy]benzoate

methyl 3-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]methoxy]benzoate (PubChem CID 162751456) has the molecular formula C25H22Cl2N4O3 and a molecular weight of 497.38 g/mol. Its IUPAC name is methyl 3-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]methoxy]benzoate.

Molecular Properties

• Compound Name: methyl 3-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]methoxy]benzoate
• PubChem CID: 162751456
• Molecular Formula: C25H22Cl2N4O3
• Molecular Weight: 497.38 g/mol
• Exact Mass: 496.11
• IUPAC Name: methyl 3-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]methoxy]benzoate
• SMILES: COC(=O)c1cccc(OC[C@@H]2CCCN2c2cc(-n3ccnc3)c3ccc(Cl)c(Cl)c3n2)c1
• InChI: InChI=1S/C25H22Cl2N4O3/c1-33-25(32)16-4-2-6-18(12-16)34-14-17-5-3-10-31(17)22-13-21(30-11-9-28-15-30)19-7-8-20(26)23(27)24(19)29-22/h2,4,6-9,11-13,15,17H,3,5,10,14H2,1H3/t17-/m0/s1
• InChIKey: QKWAEGLZCLCZNE-KRWDZBQOSA-N
• XLogP: 5.56
• TPSA: 69.48 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.38
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]methoxy]benzoate?

The IUPAC name of methyl 3-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]methoxy]benzoate (CID 162751456) is methyl 3-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]methoxy]benzoate.

What is the SMILES notation for methyl 3-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]methoxy]benzoate?

The canonical SMILES for methyl 3-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]methoxy]benzoate is COC(=O)c1cccc(OC[C@@H]2CCCN2c2cc(-n3ccnc3)c3ccc(Cl)c(Cl)c3n2)c1.

What is the InChIKey of methyl 3-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]methoxy]benzoate?

The InChIKey is QKWAEGLZCLCZNE-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H22Cl2N4O3/c1-33-25(32)16-4-2-6-18(12-16)34-14-17-5-3-10-31(17)22-13-21(30-11-9-28-15-30)19-7-8-20(26)23(27)24(19)29-22/h2,4,6-9,11-13,15,17H,3,5,10,14H2,1H3/t17-/m0/s1.

What are the key properties of methyl 3-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]methoxy]benzoate?

methyl 3-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]methoxy]benzoate has a molecular weight of 497.38 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-2-yl]methoxy]benzoate is sourced from PubChem (CID 162751456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).