tert-butyl N-[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]carbamate;tert-butyl N-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]sulfamoyl]carbamate;4-chloro-6,7-dimethoxyquinazoline;6,7-dimethoxy-4-piperidin-1-ylquinazoline;[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]azanium;N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-[(2-methylpropan-2-yl)oxy]methanimidate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;piperazine;chloride

C106H151Cl2N27O27S2 — CID 158227742

IUPACtert-butyl N-[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]carbamate;tert-butyl N-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]sulfamoyl]carbamate;4-chloro-6,7-dimethoxyquinazoline;6,7-dimethoxy-4-piperidin-1-ylquinazoline;[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]azanium;N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-[(2-methylpropan-2-yl)oxy]methanimidate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;piperazine;chloride
SMILESC1CNCCN1.CC(C)(C)OC(=O)NCC(=O)O.CN(C)c1cc[n+](S(=O)(=O)N=C([O-])OC(C)(C)C)cc1.COc1cc2ncnc(Cl)c2cc1OC.COc1cc2ncnc(N3CCCCC3)c2cc1OC.COc1cc2ncnc(N3CCN(C(=O)CNC(=O)OC(C)(C)C)CC3)c2cc1OC.COc1cc2ncnc(N3CCN(C(=O)CNS(=O)(=O)NC(=O)OC(C)(C)C)CC3)c2cc1OC.COc1cc2ncnc(N3CCN(C(=O)C[NH3+])CC3)c2cc1OC.[Cl-]
InChIInChI=1S/C21H30N6O7S.C21H29N5O5.C16H21N5O3.C15H19N3O2.C12H19N3O4S.C10H9ClN2O2.C7H13NO4.C4H10N2.ClH/c1-21(2,3)34-20(29)25-35(30,31)24-12-18(28)26-6-8-27(9-7-26)19-14-10-16(32-4)17(33-5)11-15(14)22-13-23-19;1-21(2,3)31-20(28)22-12-18(27)25-6-8-26(9-7-25)19-14-10-16(29-4)17(30-5)11-15(14)23-13-24-19;1-23-13-7-11-12(8-14(13)24-2)18-10-19-16(11)21-5-3-20(4-6-21)15(22)9-17;1-19-13-8-11-12(9-14(13)20-2)16-10-17-15(11)18-6-4-3-5-7-18;1-12(2,3)19-11(16)13-20(17,18)15-8-6-10(7-9-15)14(4)5;1-14-8-3-6-7(4-9(8)15-2)12-5-13-10(6)11;1-7(2,3)12-6(11)8-4-5(9)10;1-2-6-4-3-5-1;/h10-11,13,24H,6-9,12H2,1-5H3,(H,25,29);10-11,13H,6-9,12H2,1-5H3,(H,22,28);7-8,10H,3-6,9,17H2,1-2H3;8-10H,3-7H2,1-2H3;6-9H,1-5H3;3-5H,1-2H3;4H2,1-3H3,(H,8,11)(H,9,10);5-6H,1-4H2;1H
InChIKeyAKMHCWCYPBZXFK-UHFFFAOYSA-N
MW2370.58 g/mol
LogP3.39
Rot. Bonds26

About tert-butyl N-[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]carbamate;tert-butyl N-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]sulfamoyl]carbamate;4-chloro-6,7-dimethoxyquinazoline;6,7-dimethoxy-4-piperidin-1-ylquinazoline;[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]azanium;N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-[(2-methylpropan-2-yl)oxy]methanimidate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;piperazine;chloride

tert-butyl N-[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]carbamate;tert-butyl N-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]sulfamoyl]carbamate;4-chloro-6,7-dimethoxyquinazoline;6,7-dimethoxy-4-piperidin-1-ylquinazoline;[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]azanium;N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-[(2-methylpropan-2-yl)oxy]methanimidate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;piperazine;chloride (PubChem CID 158227742) has the molecular formula C106H151Cl2N27O27S2 and a molecular weight of 2370.58 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]carbamate;tert-butyl N-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]sulfamoyl]carbamate;4-chloro-6,7-dimethoxyquinazoline;6,7-dimethoxy-4-piperidin-1-ylquinazoline;[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]azanium;N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-[(2-methylpropan-2-yl)oxy]methanimidate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;piperazine;chloride.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]carbamate;tert-butyl N-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]sulfamoyl]carbamate;4-chloro-6,7-dimethoxyquinazoline;6,7-dimethoxy-4-piperidin-1-ylquinazoline;[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]azanium;N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-[(2-methylpropan-2-yl)oxy]methanimidate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;piperazine;chloride
PubChem CID158227742
Molecular FormulaC106H151Cl2N27O27S2
Molecular Weight2370.58 g/mol
Exact Mass2368.01
IUPAC Nametert-butyl N-[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]carbamate;tert-butyl N-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]sulfamoyl]carbamate;4-chloro-6,7-dimethoxyquinazoline;6,7-dimethoxy-4-piperidin-1-ylquinazoline;[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]azanium;N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-[(2-methylpropan-2-yl)oxy]methanimidate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;piperazine;chloride
SMILESC1CNCCN1.CC(C)(C)OC(=O)NCC(=O)O.CN(C)c1cc[n+](S(=O)(=O)N=C([O-])OC(C)(C)C)cc1.COc1cc2ncnc(Cl)c2cc1OC.COc1cc2ncnc(N3CCCCC3)c2cc1OC.COc1cc2ncnc(N3CCN(C(=O)CNC(=O)OC(C)(C)C)CC3)c2cc1OC.COc1cc2ncnc(N3CCN(C(=O)CNS(=O)(=O)NC(=O)OC(C)(C)C)CC3)c2cc1OC.COc1cc2ncnc(N3CCN(C(=O)C[NH3+])CC3)c2cc1OC.[Cl-]
InChIInChI=1S/C21H30N6O7S.C21H29N5O5.C16H21N5O3.C15H19N3O2.C12H19N3O4S.C10H9ClN2O2.C7H13NO4.C4H10N2.ClH/c1-21(2,3)34-20(29)25-35(30,31)24-12-18(28)26-6-8-27(9-7-26)19-14-10-16(32-4)17(33-5)11-15(14)22-13-23-19;1-21(2,3)31-20(28)22-12-18(27)25-6-8-26(9-7-25)19-14-10-16(29-4)17(30-5)11-15(14)23-13-24-19;1-23-13-7-11-12(8-14(13)24-2)18-10-19-16(11)21-5-3-20(4-6-21)15(22)9-17;1-19-13-8-11-12(9-14(13)20-2)16-10-17-15(11)18-6-4-3-5-7-18;1-12(2,3)19-11(16)13-20(17,18)15-8-6-10(7-9-15)14(4)5;1-14-8-3-6-7(4-9(8)15-2)12-5-13-10(6)11;1-7(2,3)12-6(11)8-4-5(9)10;1-2-6-4-3-5-1;/h10-11,13,24H,6-9,12H2,1-5H3,(H,25,29);10-11,13H,6-9,12H2,1-5H3,(H,22,28);7-8,10H,3-6,9,17H2,1-2H3;8-10H,3-7H2,1-2H3;6-9H,1-5H3;3-5H,1-2H3;4H2,1-3H3,(H,8,11)(H,9,10);5-6H,1-4H2;1H
InChIKeyAKMHCWCYPBZXFK-UHFFFAOYSA-N
XLogP3.39
TPSA631.16 Ų
H-Bond Donors8
H-Bond Acceptors43
Rotatable Bonds26
Heavy Atoms164
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002370.58
LogP ≤ 53.39
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]carbamate;tert-butyl N-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]sulfamoyl]carbamate;4-chloro-6,7-dimethoxyquinazoline;6,7-dimethoxy-4-piperidin-1-ylquinazoline;[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]azanium;N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-[(2-methylpropan-2-yl)oxy]methanimidate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;piperazine;chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]carbamate;tert-butyl N-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]sulfamoyl]carbamate;4-chloro-6,7-dimethoxyquinazoline;6,7-dimethoxy-4-piperidin-1-ylquinazoline;[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]azanium;N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-[(2-methylpropan-2-yl)oxy]methanimidate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;piperazine;chloride?
The IUPAC name of tert-butyl N-[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]carbamate;tert-butyl N-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]sulfamoyl]carbamate;4-chloro-6,7-dimethoxyquinazoline;6,7-dimethoxy-4-piperidin-1-ylquinazoline;[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]azanium;N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-[(2-methylpropan-2-yl)oxy]methanimidate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;piperazine;chloride (CID 158227742) is tert-butyl N-[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]carbamate;tert-butyl N-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]sulfamoyl]carbamate;4-chloro-6,7-dimethoxyquinazoline;6,7-dimethoxy-4-piperidin-1-ylquinazoline;[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]azanium;N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-[(2-methylpropan-2-yl)oxy]methanimidate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;piperazine;chloride.
What is the SMILES notation for tert-butyl N-[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]carbamate;tert-butyl N-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]sulfamoyl]carbamate;4-chloro-6,7-dimethoxyquinazoline;6,7-dimethoxy-4-piperidin-1-ylquinazoline;[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]azanium;N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-[(2-methylpropan-2-yl)oxy]methanimidate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;piperazine;chloride?
The canonical SMILES for tert-butyl N-[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]carbamate;tert-butyl N-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]sulfamoyl]carbamate;4-chloro-6,7-dimethoxyquinazoline;6,7-dimethoxy-4-piperidin-1-ylquinazoline;[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]azanium;N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-[(2-methylpropan-2-yl)oxy]methanimidate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;piperazine;chloride is C1CNCCN1.CC(C)(C)OC(=O)NCC(=O)O.CN(C)c1cc[n+](S(=O)(=O)N=C([O-])OC(C)(C)C)cc1.COc1cc2ncnc(Cl)c2cc1OC.COc1cc2ncnc(N3CCCCC3)c2cc1OC.COc1cc2ncnc(N3CCN(C(=O)CNC(=O)OC(C)(C)C)CC3)c2cc1OC.COc1cc2ncnc(N3CCN(C(=O)CNS(=O)(=O)NC(=O)OC(C)(C)C)CC3)c2cc1OC.COc1cc2ncnc(N3CCN(C(=O)C[NH3+])CC3)c2cc1OC.[Cl-].
What is the InChIKey of tert-butyl N-[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]carbamate;tert-butyl N-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]sulfamoyl]carbamate;4-chloro-6,7-dimethoxyquinazoline;6,7-dimethoxy-4-piperidin-1-ylquinazoline;[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]azanium;N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-[(2-methylpropan-2-yl)oxy]methanimidate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;piperazine;chloride?
The InChIKey is AKMHCWCYPBZXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O7S.C21H29N5O5.C16H21N5O3.C15H19N3O2.C12H19N3O4S.C10H9ClN2O2.C7H13NO4.C4H10N2.ClH/c1-21(2,3)34-20(29)25-35(30,31)24-12-18(28)26-6-8-27(9-7-26)19-14-10-16(32-4)17(33-5)11-15(14)22-13-23-19;1-21(2,3)31-20(28)22-12-18(27)25-6-8-26(9-7-25)19-14-10-16(29-4)17(30-5)11-15(14)23-13-24-19;1-23-13-7-11-12(8-14(13)24-2)18-10-19-16(11)21-5-3-20(4-6-21)15(22)9-17;1-19-13-8-11-12(9-14(13)20-2)16-10-17-15(11)18-6-4-3-5-7-18;1-12(2,3)19-11(16)13-20(17,18)15-8-6-10(7-9-15)14(4)5;1-14-8-3-6-7(4-9(8)15-2)12-5-13-10(6)11;1-7(2,3)12-6(11)8-4-5(9)10;1-2-6-4-3-5-1;/h10-11,13,24H,6-9,12H2,1-5H3,(H,25,29);10-11,13H,6-9,12H2,1-5H3,(H,22,28);7-8,10H,3-6,9,17H2,1-2H3;8-10H,3-7H2,1-2H3;6-9H,1-5H3;3-5H,1-2H3;4H2,1-3H3,(H,8,11)(H,9,10);5-6H,1-4H2;1H.
What are the key properties of tert-butyl N-[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]carbamate;tert-butyl N-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]sulfamoyl]carbamate;4-chloro-6,7-dimethoxyquinazoline;6,7-dimethoxy-4-piperidin-1-ylquinazoline;[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]azanium;N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-[(2-methylpropan-2-yl)oxy]methanimidate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;piperazine;chloride?
tert-butyl N-[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]carbamate;tert-butyl N-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]sulfamoyl]carbamate;4-chloro-6,7-dimethoxyquinazoline;6,7-dimethoxy-4-piperidin-1-ylquinazoline;[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]azanium;N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-[(2-methylpropan-2-yl)oxy]methanimidate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;piperazine;chloride has a molecular weight of 2370.58 g/mol, XLogP of 3.39, 26 rotatable bonds, 8 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]carbamate;tert-butyl N-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]sulfamoyl]carbamate;4-chloro-6,7-dimethoxyquinazoline;6,7-dimethoxy-4-piperidin-1-ylquinazoline;[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]azanium;N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-[(2-methylpropan-2-yl)oxy]methanimidate;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;piperazine;chloride is sourced from PubChem (CID 158227742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).