tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[4-(2-phenylacetyl)piperazin-1-yl]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[(4-piperidin-1-ylquinazolin-2-yl)amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;1-[4-[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]piperazin-1-yl]-2-phenylethanone;isocyanatobenzene;methane

C128H188N30O11 — CID 158243135

IUPACtert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[4-(2-phenylacetyl)piperazin-1-yl]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[(4-piperidin-1-ylquinazolin-2-yl)amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;1-[4-[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]piperazin-1-yl]-2-phenylethanone;isocyanatobenzene;methane
SMILESC.C.C.CC(C)(C)OC(=O)N(CCCN(C(=O)OC(C)(C)C)C1CCCCC1)CCCn1cc(CNc2nc(N3CCCCC3)c3ccccc3n2)nn1.CC(C)(C)OC(=O)N(CCCN(C(=O)OC(C)(C)C)C1CCCCC1)CCCn1cc(CNc2nc(N3CCN(C(=O)Cc4ccccc4)CC3)c3ccccc3n2)nn1.O=C(Cc1ccccc1)N1CCN(c2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1.O=C=Nc1ccccc1
InChIInChI=1S/C45H64N10O5.C38H59N9O4.C35H48N10O.C7H5NO.3CH4/c1-44(2,3)59-42(57)53(24-16-26-55(36-19-11-8-12-20-36)43(58)60-45(4,5)6)23-15-25-54-33-35(49-50-54)32-46-41-47-38-22-14-13-21-37(38)40(48-41)52-29-27-51(28-30-52)39(56)31-34-17-9-7-10-18-34;1-37(2,3)50-35(48)45(24-16-26-47(30-17-9-7-10-18-30)36(49)51-38(4,5)6)23-15-25-46-28-29(42-43-46)27-39-34-40-32-20-12-11-19-31(32)33(41-34)44-21-13-8-14-22-44;46-33(25-28-11-3-1-4-12-28)43-21-23-44(24-22-43)34-31-15-7-8-16-32(31)39-35(40-34)38-26-30-27-45(42-41-30)20-10-18-36-17-9-19-37-29-13-5-2-6-14-29;9-6-8-7-4-2-1-3-5-7;;;/h7,9-10,13-14,17-18,21-22,33,36H,8,11-12,15-16,19-20,23-32H2,1-6H3,(H,46,47,48);11-12,19-20,28,30H,7-10,13-18,21-27H2,1-6H3,(H,39,40,41);1,3-4,7-8,11-12,15-16,27,29,36-37H,2,5-6,9-10,13-14,17-26H2,(H,38,39,40);1-5H;3*1H4
InChIKeyGFUJAUMDFAXAQV-UHFFFAOYSA-N
MW2323.11 g/mol
LogP22.30
Rot. Bonds44

About tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[4-(2-phenylacetyl)piperazin-1-yl]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[(4-piperidin-1-ylquinazolin-2-yl)amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;1-[4-[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]piperazin-1-yl]-2-phenylethanone;isocyanatobenzene;methane

tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[4-(2-phenylacetyl)piperazin-1-yl]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[(4-piperidin-1-ylquinazolin-2-yl)amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;1-[4-[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]piperazin-1-yl]-2-phenylethanone;isocyanatobenzene;methane (PubChem CID 158243135) has the molecular formula C128H188N30O11 and a molecular weight of 2323.11 g/mol. Its IUPAC name is tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[4-(2-phenylacetyl)piperazin-1-yl]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[(4-piperidin-1-ylquinazolin-2-yl)amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;1-[4-[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]piperazin-1-yl]-2-phenylethanone;isocyanatobenzene;methane.

Molecular Properties

Compound Nametert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[4-(2-phenylacetyl)piperazin-1-yl]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[(4-piperidin-1-ylquinazolin-2-yl)amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;1-[4-[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]piperazin-1-yl]-2-phenylethanone;isocyanatobenzene;methane
PubChem CID158243135
Molecular FormulaC128H188N30O11
Molecular Weight2323.11 g/mol
Exact Mass2321.51
IUPAC Nametert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[4-(2-phenylacetyl)piperazin-1-yl]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[(4-piperidin-1-ylquinazolin-2-yl)amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;1-[4-[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]piperazin-1-yl]-2-phenylethanone;isocyanatobenzene;methane
SMILESC.C.C.CC(C)(C)OC(=O)N(CCCN(C(=O)OC(C)(C)C)C1CCCCC1)CCCn1cc(CNc2nc(N3CCCCC3)c3ccccc3n2)nn1.CC(C)(C)OC(=O)N(CCCN(C(=O)OC(C)(C)C)C1CCCCC1)CCCn1cc(CNc2nc(N3CCN(C(=O)Cc4ccccc4)CC3)c3ccccc3n2)nn1.O=C(Cc1ccccc1)N1CCN(c2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1.O=C=Nc1ccccc1
InChIInChI=1S/C45H64N10O5.C38H59N9O4.C35H48N10O.C7H5NO.3CH4/c1-44(2,3)59-42(57)53(24-16-26-55(36-19-11-8-12-20-36)43(58)60-45(4,5)6)23-15-25-54-33-35(49-50-54)32-46-41-47-38-22-14-13-21-37(38)40(48-41)52-29-27-51(28-30-52)39(56)31-34-17-9-7-10-18-34;1-37(2,3)50-35(48)45(24-16-26-47(30-17-9-7-10-18-30)36(49)51-38(4,5)6)23-15-25-46-28-29(42-43-46)27-39-34-40-32-20-12-11-19-31(32)33(41-34)44-21-13-8-14-22-44;46-33(25-28-11-3-1-4-12-28)43-21-23-44(24-22-43)34-31-15-7-8-16-32(31)39-35(40-34)38-26-30-27-45(42-41-30)20-10-18-36-17-9-19-37-29-13-5-2-6-14-29;9-6-8-7-4-2-1-3-5-7;;;/h7,9-10,13-14,17-18,21-22,33,36H,8,11-12,15-16,19-20,23-32H2,1-6H3,(H,46,47,48);11-12,19-20,28,30H,7-10,13-18,21-27H2,1-6H3,(H,39,40,41);1,3-4,7-8,11-12,15-16,27,29,36-37H,2,5-6,9-10,13-14,17-26H2,(H,38,39,40);1-5H;3*1H4
InChIKeyGFUJAUMDFAXAQV-UHFFFAOYSA-N
XLogP22.30
TPSA427.55 Ų
H-Bond Donors5
H-Bond Acceptors35
Rotatable Bonds44
Heavy Atoms169
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002323.11
LogP ≤ 522.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[4-(2-phenylacetyl)piperazin-1-yl]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[(4-piperidin-1-ylquinazolin-2-yl)amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;1-[4-[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]piperazin-1-yl]-2-phenylethanone;isocyanatobenzene;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[4-(2-phenylacetyl)piperazin-1-yl]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[(4-piperidin-1-ylquinazolin-2-yl)amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;1-[4-[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]piperazin-1-yl]-2-phenylethanone;isocyanatobenzene;methane?
The IUPAC name of tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[4-(2-phenylacetyl)piperazin-1-yl]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[(4-piperidin-1-ylquinazolin-2-yl)amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;1-[4-[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]piperazin-1-yl]-2-phenylethanone;isocyanatobenzene;methane (CID 158243135) is tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[4-(2-phenylacetyl)piperazin-1-yl]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[(4-piperidin-1-ylquinazolin-2-yl)amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;1-[4-[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]piperazin-1-yl]-2-phenylethanone;isocyanatobenzene;methane.
What is the SMILES notation for tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[4-(2-phenylacetyl)piperazin-1-yl]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[(4-piperidin-1-ylquinazolin-2-yl)amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;1-[4-[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]piperazin-1-yl]-2-phenylethanone;isocyanatobenzene;methane?
The canonical SMILES for tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[4-(2-phenylacetyl)piperazin-1-yl]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[(4-piperidin-1-ylquinazolin-2-yl)amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;1-[4-[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]piperazin-1-yl]-2-phenylethanone;isocyanatobenzene;methane is C.C.C.CC(C)(C)OC(=O)N(CCCN(C(=O)OC(C)(C)C)C1CCCCC1)CCCn1cc(CNc2nc(N3CCCCC3)c3ccccc3n2)nn1.CC(C)(C)OC(=O)N(CCCN(C(=O)OC(C)(C)C)C1CCCCC1)CCCn1cc(CNc2nc(N3CCN(C(=O)Cc4ccccc4)CC3)c3ccccc3n2)nn1.O=C(Cc1ccccc1)N1CCN(c2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1.O=C=Nc1ccccc1.
What is the InChIKey of tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[4-(2-phenylacetyl)piperazin-1-yl]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[(4-piperidin-1-ylquinazolin-2-yl)amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;1-[4-[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]piperazin-1-yl]-2-phenylethanone;isocyanatobenzene;methane?
The InChIKey is GFUJAUMDFAXAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H64N10O5.C38H59N9O4.C35H48N10O.C7H5NO.3CH4/c1-44(2,3)59-42(57)53(24-16-26-55(36-19-11-8-12-20-36)43(58)60-45(4,5)6)23-15-25-54-33-35(49-50-54)32-46-41-47-38-22-14-13-21-37(38)40(48-41)52-29-27-51(28-30-52)39(56)31-34-17-9-7-10-18-34;1-37(2,3)50-35(48)45(24-16-26-47(30-17-9-7-10-18-30)36(49)51-38(4,5)6)23-15-25-46-28-29(42-43-46)27-39-34-40-32-20-12-11-19-31(32)33(41-34)44-21-13-8-14-22-44;46-33(25-28-11-3-1-4-12-28)43-21-23-44(24-22-43)34-31-15-7-8-16-32(31)39-35(40-34)38-26-30-27-45(42-41-30)20-10-18-36-17-9-19-37-29-13-5-2-6-14-29;9-6-8-7-4-2-1-3-5-7;;;/h7,9-10,13-14,17-18,21-22,33,36H,8,11-12,15-16,19-20,23-32H2,1-6H3,(H,46,47,48);11-12,19-20,28,30H,7-10,13-18,21-27H2,1-6H3,(H,39,40,41);1,3-4,7-8,11-12,15-16,27,29,36-37H,2,5-6,9-10,13-14,17-26H2,(H,38,39,40);1-5H;3*1H4.
What are the key properties of tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[4-(2-phenylacetyl)piperazin-1-yl]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[(4-piperidin-1-ylquinazolin-2-yl)amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;1-[4-[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]piperazin-1-yl]-2-phenylethanone;isocyanatobenzene;methane?
tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[4-(2-phenylacetyl)piperazin-1-yl]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[(4-piperidin-1-ylquinazolin-2-yl)amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;1-[4-[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]piperazin-1-yl]-2-phenylethanone;isocyanatobenzene;methane has a molecular weight of 2323.11 g/mol, XLogP of 22.30, 44 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[4-(2-phenylacetyl)piperazin-1-yl]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[(4-piperidin-1-ylquinazolin-2-yl)amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;1-[4-[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]piperazin-1-yl]-2-phenylethanone;isocyanatobenzene;methane is sourced from PubChem (CID 158243135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).