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

C35H36N4O6 — CID 158956270

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

[6-methoxy-4-[4-[2-[1-[2-(4-methylphenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]quinazolin-7-yl] (2R)-2-methylpiperazine-1-carboxylate (PubChem CID 158956270) has the molecular formula C35H36N4O6 and a molecular weight of 608.70 g/mol. Its IUPAC name is [6-methoxy-4-[4-[2-[1-[2-(4-methylphenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]quinazolin-7-yl] (2R)-2-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: [6-methoxy-4-[4-[2-[1-[2-(4-methylphenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]quinazolin-7-yl] (2R)-2-methylpiperazine-1-carboxylate
• PubChem CID: 158956270
• Molecular Formula: C35H36N4O6
• Molecular Weight: 608.70 g/mol
• Exact Mass: 608.26
• IUPAC Name: [6-methoxy-4-[4-[2-[1-[2-(4-methylphenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]quinazolin-7-yl] (2R)-2-methylpiperazine-1-carboxylate
• SMILES: COc1cc2c(Oc3ccc(CC(=O)C4(C(=O)Cc5ccc(C)cc5)CC4)cc3)ncnc2cc1OC(=O)N1CCNC[C@H]1C
• InChI: InChI=1S/C35H36N4O6/c1-22-4-6-24(7-5-22)16-31(40)35(12-13-35)32(41)17-25-8-10-26(11-9-25)44-33-27-18-29(43-3)30(19-28(27)37-21-38-33)45-34(42)39-15-14-36-20-23(39)2/h4-11,18-19,21,23,36H,12-17,20H2,1-3H3/t23-/m1/s1
• InChIKey: IKYPTVRUXLNGLM-HSZRJFAPSA-N
• XLogP: 5.24
• TPSA: 119.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.70
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [6-methoxy-4-[4-[2-[1-[2-(4-methylphenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]quinazolin-7-yl] (2R)-2-methylpiperazine-1-carboxylate (CID 158956270) is [6-methoxy-4-[4-[2-[1-[2-(4-methylphenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]quinazolin-7-yl] (2R)-2-methylpiperazine-1-carboxylate.

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

The canonical SMILES for [6-methoxy-4-[4-[2-[1-[2-(4-methylphenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]quinazolin-7-yl] (2R)-2-methylpiperazine-1-carboxylate is COc1cc2c(Oc3ccc(CC(=O)C4(C(=O)Cc5ccc(C)cc5)CC4)cc3)ncnc2cc1OC(=O)N1CCNC[C@H]1C.

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

The InChIKey is IKYPTVRUXLNGLM-HSZRJFAPSA-N. The full InChI is InChI=1S/C35H36N4O6/c1-22-4-6-24(7-5-22)16-31(40)35(12-13-35)32(41)17-25-8-10-26(11-9-25)44-33-27-18-29(43-3)30(19-28(27)37-21-38-33)45-34(42)39-15-14-36-20-23(39)2/h4-11,18-19,21,23,36H,12-17,20H2,1-3H3/t23-/m1/s1.

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

[6-methoxy-4-[4-[2-[1-[2-(4-methylphenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]quinazolin-7-yl] (2R)-2-methylpiperazine-1-carboxylate has a molecular weight of 608.70 g/mol, XLogP of 5.24, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [6-methoxy-4-[4-[2-[1-[2-(4-methylphenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]quinazolin-7-yl] (2R)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 158956270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).