[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

IUPAC[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
SMILESCOc1cc2nc(N3CCN(C(=O)Oc4ccc(C5(c6ccc(OC(=O)N7CCN(c8nc(N)c9cc(OC)c(OC)cc9n8)CC7)cc6)CCCCC5)cc4)CC3)nc(N)c2cc1OC
InChIInChI=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)
InChIKeyDTBWWLBNTUSODO-UHFFFAOYSA-N
MW899.02 g/mol
LogP6.66
Rot. Bonds10

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 CID162659584
Molecular FormulaC48H54N10O8
Molecular Weight899.02 g/mol
Exact Mass898.41
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
SMILESCOc1cc2nc(N3CCN(C(=O)Oc4ccc(C5(c6ccc(OC(=O)N7CCN(c8nc(N)c9cc(OC)c(OC)cc9n8)CC7)cc6)CCCCC5)cc4)CC3)nc(N)c2cc1OC
InChIInChI=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)
InChIKeyDTBWWLBNTUSODO-UHFFFAOYSA-N
XLogP6.66
TPSA206.08 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.02
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze [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 with MolForge

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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).