[7-methoxy-4-[4-[2-[1-[2-(4-methylphenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]quinolin-6-yl] (2R)-2-methylpiperazine-1-carboxylate

C36H37N3O6 — CID 160661475

About [7-methoxy-4-[4-[2-[1-[2-(4-methylphenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]quinolin-6-yl] (2R)-2-methylpiperazine-1-carboxylate

[7-methoxy-4-[4-[2-[1-[2-(4-methylphenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]quinolin-6-yl] (2R)-2-methylpiperazine-1-carboxylate (PubChem CID 160661475) has the molecular formula C36H37N3O6 and a molecular weight of 607.71 g/mol. Its IUPAC name is [7-methoxy-4-[4-[2-[1-[2-(4-methylphenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]quinolin-6-yl] (2R)-2-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: [7-methoxy-4-[4-[2-[1-[2-(4-methylphenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]quinolin-6-yl] (2R)-2-methylpiperazine-1-carboxylate
• PubChem CID: 160661475
• Molecular Formula: C36H37N3O6
• Molecular Weight: 607.71 g/mol
• Exact Mass: 607.27
• IUPAC Name: [7-methoxy-4-[4-[2-[1-[2-(4-methylphenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]quinolin-6-yl] (2R)-2-methylpiperazine-1-carboxylate
• SMILES: COc1cc2nccc(Oc3ccc(CC(=O)C4(C(=O)Cc5ccc(C)cc5)CC4)cc3)c2cc1OC(=O)N1CCNC[C@H]1C
• InChI: InChI=1S/C36H37N3O6/c1-23-4-6-25(7-5-23)18-33(40)36(13-14-36)34(41)19-26-8-10-27(11-9-26)44-30-12-15-38-29-21-31(43-3)32(20-28(29)30)45-35(42)39-17-16-37-22-24(39)2/h4-12,15,20-21,24,37H,13-14,16-19,22H2,1-3H3/t24-/m1/s1
• InChIKey: KJQKZTWXZMXDPP-XMMPIXPASA-N
• XLogP: 5.84
• TPSA: 107.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.71
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-methoxy-4-[4-[2-[1-[2-(4-methylphenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]quinolin-6-yl] (2R)-2-methylpiperazine-1-carboxylate?

The IUPAC name of [7-methoxy-4-[4-[2-[1-[2-(4-methylphenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]quinolin-6-yl] (2R)-2-methylpiperazine-1-carboxylate (CID 160661475) is [7-methoxy-4-[4-[2-[1-[2-(4-methylphenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]quinolin-6-yl] (2R)-2-methylpiperazine-1-carboxylate.

What is the SMILES notation for [7-methoxy-4-[4-[2-[1-[2-(4-methylphenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]quinolin-6-yl] (2R)-2-methylpiperazine-1-carboxylate?

The canonical SMILES for [7-methoxy-4-[4-[2-[1-[2-(4-methylphenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]quinolin-6-yl] (2R)-2-methylpiperazine-1-carboxylate is COc1cc2nccc(Oc3ccc(CC(=O)C4(C(=O)Cc5ccc(C)cc5)CC4)cc3)c2cc1OC(=O)N1CCNC[C@H]1C.

What is the InChIKey of [7-methoxy-4-[4-[2-[1-[2-(4-methylphenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]quinolin-6-yl] (2R)-2-methylpiperazine-1-carboxylate?

The InChIKey is KJQKZTWXZMXDPP-XMMPIXPASA-N. The full InChI is InChI=1S/C36H37N3O6/c1-23-4-6-25(7-5-23)18-33(40)36(13-14-36)34(41)19-26-8-10-27(11-9-26)44-30-12-15-38-29-21-31(43-3)32(20-28(29)30)45-35(42)39-17-16-37-22-24(39)2/h4-12,15,20-21,24,37H,13-14,16-19,22H2,1-3H3/t24-/m1/s1.

What are the key properties of [7-methoxy-4-[4-[2-[1-[2-(4-methylphenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]quinolin-6-yl] (2R)-2-methylpiperazine-1-carboxylate?

[7-methoxy-4-[4-[2-[1-[2-(4-methylphenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]quinolin-6-yl] (2R)-2-methylpiperazine-1-carboxylate has a molecular weight of 607.71 g/mol, XLogP of 5.84, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [7-methoxy-4-[4-[2-[1-[2-(4-methylphenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]quinolin-6-yl] (2R)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 160661475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).