[4-[[1-[2-[2-[2-[2-[2-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-(2-chlorophenothiazin-10-yl)methanone

C56H72ClN9O6S — CID 171638381

IUPAC[4-[[1-[2-[2-[2-[2-[2-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-(2-chlorophenothiazin-10-yl)methanone
SMILESCN(CCCNc1nc(CN(C)C2CCC(C(C)(C)C)CC2)nc2ccccc12)CCOCCOCCOCCOCCn1cc(COc2ccc(C(=O)N3c4ccccc4Sc4ccc(Cl)cc43)cc2)nn1
InChIInChI=1S/C56H72ClN9O6S/c1-56(2,3)42-17-20-45(21-18-42)64(5)39-53-59-48-12-7-6-11-47(48)54(60-53)58-25-10-26-63(4)27-29-68-31-33-70-35-36-71-34-32-69-30-28-65-38-44(61-62-65)40-72-46-22-15-41(16-23-46)55(67)66-49-13-8-9-14-51(49)73-52-24-19-43(57)37-50(52)66/h6-9,11-16,19,22-24,37-38,42,45H,10,17-18,20-21,25-36,39-40H2,1-5H3,(H,58,59,60)
InChIKeyTZXJYYIPPUAOHX-UHFFFAOYSA-N
MW1034.77 g/mol
LogP10.43
Rot. Bonds27

About [4-[[1-[2-[2-[2-[2-[2-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-(2-chlorophenothiazin-10-yl)methanone

[4-[[1-[2-[2-[2-[2-[2-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-(2-chlorophenothiazin-10-yl)methanone (PubChem CID 171638381) has the molecular formula C56H72ClN9O6S and a molecular weight of 1034.77 g/mol. Its IUPAC name is [4-[[1-[2-[2-[2-[2-[2-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-(2-chlorophenothiazin-10-yl)methanone.

Molecular Properties

Compound Name[4-[[1-[2-[2-[2-[2-[2-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-(2-chlorophenothiazin-10-yl)methanone
PubChem CID171638381
Molecular FormulaC56H72ClN9O6S
Molecular Weight1034.77 g/mol
Exact Mass1033.50
IUPAC Name[4-[[1-[2-[2-[2-[2-[2-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-(2-chlorophenothiazin-10-yl)methanone
SMILESCN(CCCNc1nc(CN(C)C2CCC(C(C)(C)C)CC2)nc2ccccc12)CCOCCOCCOCCOCCn1cc(COc2ccc(C(=O)N3c4ccccc4Sc4ccc(Cl)cc43)cc2)nn1
InChIInChI=1S/C56H72ClN9O6S/c1-56(2,3)42-17-20-45(21-18-42)64(5)39-53-59-48-12-7-6-11-47(48)54(60-53)58-25-10-26-63(4)27-29-68-31-33-70-35-36-71-34-32-69-30-28-65-38-44(61-62-65)40-72-46-22-15-41(16-23-46)55(67)66-49-13-8-9-14-51(49)73-52-24-19-43(57)37-50(52)66/h6-9,11-16,19,22-24,37-38,42,45H,10,17-18,20-21,25-36,39-40H2,1-5H3,(H,58,59,60)
InChIKeyTZXJYYIPPUAOHX-UHFFFAOYSA-N
XLogP10.43
TPSA141.46 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds27
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001034.77
LogP ≤ 510.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [4-[[1-[2-[2-[2-[2-[2-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-(2-chlorophenothiazin-10-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[1-[2-[2-[2-[2-[2-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-(2-chlorophenothiazin-10-yl)methanone?
The IUPAC name of [4-[[1-[2-[2-[2-[2-[2-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-(2-chlorophenothiazin-10-yl)methanone (CID 171638381) is [4-[[1-[2-[2-[2-[2-[2-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-(2-chlorophenothiazin-10-yl)methanone.
What is the SMILES notation for [4-[[1-[2-[2-[2-[2-[2-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-(2-chlorophenothiazin-10-yl)methanone?
The canonical SMILES for [4-[[1-[2-[2-[2-[2-[2-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-(2-chlorophenothiazin-10-yl)methanone is CN(CCCNc1nc(CN(C)C2CCC(C(C)(C)C)CC2)nc2ccccc12)CCOCCOCCOCCOCCn1cc(COc2ccc(C(=O)N3c4ccccc4Sc4ccc(Cl)cc43)cc2)nn1.
What is the InChIKey of [4-[[1-[2-[2-[2-[2-[2-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-(2-chlorophenothiazin-10-yl)methanone?
The InChIKey is TZXJYYIPPUAOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H72ClN9O6S/c1-56(2,3)42-17-20-45(21-18-42)64(5)39-53-59-48-12-7-6-11-47(48)54(60-53)58-25-10-26-63(4)27-29-68-31-33-70-35-36-71-34-32-69-30-28-65-38-44(61-62-65)40-72-46-22-15-41(16-23-46)55(67)66-49-13-8-9-14-51(49)73-52-24-19-43(57)37-50(52)66/h6-9,11-16,19,22-24,37-38,42,45H,10,17-18,20-21,25-36,39-40H2,1-5H3,(H,58,59,60).
What are the key properties of [4-[[1-[2-[2-[2-[2-[2-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-(2-chlorophenothiazin-10-yl)methanone?
[4-[[1-[2-[2-[2-[2-[2-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-(2-chlorophenothiazin-10-yl)methanone has a molecular weight of 1034.77 g/mol, XLogP of 10.43, 27 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-[2-[2-[2-[2-[2-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-(2-chlorophenothiazin-10-yl)methanone is sourced from PubChem (CID 171638381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).