methyl 4-[(2S)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]quinoline-7-carboxylate;methyl 4-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]quinoline-7-carboxylate

C48H44Cl2N6O8 — CID 159577865

About methyl 4-[(2S)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]quinoline-7-carboxylate;methyl 4-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]quinoline-7-carboxylate

methyl 4-[(2S)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]quinoline-7-carboxylate;methyl 4-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]quinoline-7-carboxylate (PubChem CID 159577865) has the molecular formula C48H44Cl2N6O8 and a molecular weight of 903.82 g/mol. Its IUPAC name is methyl 4-[(2S)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]quinoline-7-carboxylate;methyl 4-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]quinoline-7-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[(2S)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]quinoline-7-carboxylate;methyl 4-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]quinoline-7-carboxylate
• PubChem CID: 159577865
• Molecular Formula: C48H44Cl2N6O8
• Molecular Weight: 903.82 g/mol
• Exact Mass: 902.26
• IUPAC Name: methyl 4-[(2S)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]quinoline-7-carboxylate;methyl 4-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]quinoline-7-carboxylate
• SMILES: COC(=O)c1ccc2c(-c3cc(Cl)cc4c3O[C@@H](C(=O)N3CCNCC3)C4)ccnc2c1.COC(=O)c1ccc2c(-c3cc(Cl)cc4c3O[C@H](C(=O)N3CCNCC3)C4)ccnc2c1
• InChI: InChI=1S/2C24H22ClN3O4/c2*1-31-24(30)14-2-3-18-17(4-5-27-20(18)11-14)19-13-16(25)10-15-12-21(32-22(15)19)23(29)28-8-6-26-7-9-28/h2*2-5,10-11,13,21,26H,6-9,12H2,1H3/t2*21-/m10/s1
• InChIKey: MIQFGIFOKGKONJ-FUAXNEBDSA-N
• XLogP: 6.15
• TPSA: 161.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.82
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]quinoline-7-carboxylate;methyl 4-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]quinoline-7-carboxylate?

The IUPAC name of methyl 4-[(2S)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]quinoline-7-carboxylate;methyl 4-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]quinoline-7-carboxylate (CID 159577865) is methyl 4-[(2S)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]quinoline-7-carboxylate;methyl 4-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]quinoline-7-carboxylate.

What is the SMILES notation for methyl 4-[(2S)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]quinoline-7-carboxylate;methyl 4-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]quinoline-7-carboxylate?

The canonical SMILES for methyl 4-[(2S)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]quinoline-7-carboxylate;methyl 4-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]quinoline-7-carboxylate is COC(=O)c1ccc2c(-c3cc(Cl)cc4c3O[C@@H](C(=O)N3CCNCC3)C4)ccnc2c1.COC(=O)c1ccc2c(-c3cc(Cl)cc4c3O[C@H](C(=O)N3CCNCC3)C4)ccnc2c1.

What is the InChIKey of methyl 4-[(2S)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]quinoline-7-carboxylate;methyl 4-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]quinoline-7-carboxylate?

The InChIKey is MIQFGIFOKGKONJ-FUAXNEBDSA-N. The full InChI is InChI=1S/2C24H22ClN3O4/c2*1-31-24(30)14-2-3-18-17(4-5-27-20(18)11-14)19-13-16(25)10-15-12-21(32-22(15)19)23(29)28-8-6-26-7-9-28/h2*2-5,10-11,13,21,26H,6-9,12H2,1H3/t2*21-/m10/s1.

What are the key properties of methyl 4-[(2S)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]quinoline-7-carboxylate;methyl 4-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]quinoline-7-carboxylate?

methyl 4-[(2S)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]quinoline-7-carboxylate;methyl 4-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]quinoline-7-carboxylate has a molecular weight of 903.82 g/mol, XLogP of 6.15, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(2S)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]quinoline-7-carboxylate;methyl 4-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]quinoline-7-carboxylate is sourced from PubChem (CID 159577865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).