[4-[1-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]oxyphenyl]cyclohexyl]phenyl] 4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carboxylate

C₄₈H₅₄N₁₀O₈ — CID 162659584

About [4-[1-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]oxyphenyl]cyclohexyl]phenyl] 4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carboxylate

[4-[1-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]oxyphenyl]cyclohexyl]phenyl] 4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carboxylate (PubChem CID 162659584) has the molecular formula C₄₈H₅₄N₁₀O₈ and a molecular weight of 899.02 g/mol. Its IUPAC name is [4-[1-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]oxyphenyl]cyclohexyl]phenyl] 4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[1-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]oxyphenyl]cyclohexyl]phenyl] 4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carboxylate
• PubChem CID: 162659584
• Molecular Formula: C₄₈H₅₄N₁₀O₈
• Molecular Weight: 899.02 g/mol
• Exact Mass: 898.41
• IUPAC Name: [4-[1-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]oxyphenyl]cyclohexyl]phenyl] 4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carboxylate
• SMILES: COc1cc2nc(N3CCN(C(=O)Oc4ccc(C5(c6ccc(OC(=O)N7CCN(c8nc(N)c9cc(OC)c(OC)cc9n8)CC7)cc6)CCCCC5)cc4)CC3)nc(N)c2cc1OC
• InChI: InChI=1S/C48H54N10O8/c1-61-38-26-34-36(28-40(38)63-3)51-44(53-42(34)49)55-18-22-57(23-19-55)46(59)65-32-12-8-30(9-13-32)48(16-6-5-7-17-48)31-10-14-33(15-11-31)66-47(60)58-24-20-56(21-25-58)45-52-37-29-41(64-4)39(62-2)27-35(37)43(50)54-45/h8-15,26-29H,5-7,16-25H2,1-4H3,(H2,49,51,53)(H2,50,52,54)
• InChIKey: DTBWWLBNTUSODO-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 206.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.02
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of [4-[1-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]oxyphenyl]cyclohexyl]phenyl] 4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carboxylate?

The IUPAC name of [4-[1-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]oxyphenyl]cyclohexyl]phenyl] 4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carboxylate (CID 162659584) is [4-[1-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]oxyphenyl]cyclohexyl]phenyl] 4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carboxylate.

What is the SMILES notation for [4-[1-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]oxyphenyl]cyclohexyl]phenyl] 4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carboxylate?

The canonical SMILES for [4-[1-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]oxyphenyl]cyclohexyl]phenyl] 4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carboxylate is COc1cc2nc(N3CCN(C(=O)Oc4ccc(C5(c6ccc(OC(=O)N7CCN(c8nc(N)c9cc(OC)c(OC)cc9n8)CC7)cc6)CCCCC5)cc4)CC3)nc(N)c2cc1OC.

What is the InChIKey of [4-[1-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]oxyphenyl]cyclohexyl]phenyl] 4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carboxylate?

The InChIKey is DTBWWLBNTUSODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54N10O8/c1-61-38-26-34-36(28-40(38)63-3)51-44(53-42(34)49)55-18-22-57(23-19-55)46(59)65-32-12-8-30(9-13-32)48(16-6-5-7-17-48)31-10-14-33(15-11-31)66-47(60)58-24-20-56(21-25-58)45-52-37-29-41(64-4)39(62-2)27-35(37)43(50)54-45/h8-15,26-29H,5-7,16-25H2,1-4H3,(H2,49,51,53)(H2,50,52,54).

What are the key properties of [4-[1-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]oxyphenyl]cyclohexyl]phenyl] 4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carboxylate?

[4-[1-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]oxyphenyl]cyclohexyl]phenyl] 4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carboxylate has a molecular weight of 899.02 g/mol, XLogP of 6.66, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]oxyphenyl]cyclohexyl]phenyl] 4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 162659584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162659584 — identifiers, structure, computed properties (public domain)

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