tert-butyl 4-[7-chloro-6-(2-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;7-chloro-6-(2-chlorophenyl)-3H-quinazolin-4-one;(2-chlorophenyl)boronic acid;4,7-dichloro-6-(2-chlorophenyl)quinazoline;methanol;methyl 2-amino-5-bromo-4-chlorobenzoate;methyl 2-amino-4-chloro-5-(2-chlorophenyl)benzoate;hydrochloride

C89H86BBrCl12N12O12 — CID 157438673

IUPACtert-butyl 4-[7-chloro-6-(2-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;7-chloro-6-(2-chlorophenyl)-3H-quinazolin-4-one;(2-chlorophenyl)boronic acid;4,7-dichloro-6-(2-chlorophenyl)quinazoline;methanol;methyl 2-amino-5-bromo-4-chlorobenzoate;methyl 2-amino-4-chloro-5-(2-chlorophenyl)benzoate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc3cc(Cl)c(-c4ccccc4Cl)cc23)CC1.CC(C)(C)OC(=O)N1CCNCC1.CO.COC(=O)c1cc(-c2ccccc2Cl)c(Cl)cc1N.COC(=O)c1cc(Br)c(Cl)cc1N.Cl.Clc1ccccc1-c1cc2c(Cl)ncnc2cc1Cl.O=c1[nH]cnc2cc(Cl)c(-c3ccccc3Cl)cc12.OB(O)c1ccccc1Cl
InChIInChI=1S/C23H24Cl2N4O2.C14H7Cl3N2.C14H8Cl2N2O.C14H11Cl2NO2.C9H18N2O2.C8H7BrClNO2.C6H6BClO2.CH4O.ClH/c1-23(2,3)31-22(30)29-10-8-28(9-11-29)21-17-12-16(15-6-4-5-7-18(15)24)19(25)13-20(17)26-14-27-21;15-11-4-2-1-3-8(11)9-5-10-13(6-12(9)16)18-7-19-14(10)17;15-11-4-2-1-3-8(11)9-5-10-13(6-12(9)16)17-7-18-14(10)19;1-19-14(18)10-6-9(12(16)7-13(10)17)8-4-2-3-5-11(8)15;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-13-8(12)4-2-5(9)6(10)3-7(4)11;8-6-4-2-1-3-5(6)7(9)10;1-2;/h4-7,12-14H,8-11H2,1-3H3;1-7H;1-7H,(H,17,18,19);2-7H,17H2,1H3;10H,4-7H2,1-3H3;2-3H,11H2,1H3;1-4,9-10H;2H,1H3;1H
InChIKeyJCGOCYIDKVQVQT-UHFFFAOYSA-N
MW2031.89 g/mol
LogP22.19
Rot. Bonds8

About tert-butyl 4-[7-chloro-6-(2-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;7-chloro-6-(2-chlorophenyl)-3H-quinazolin-4-one;(2-chlorophenyl)boronic acid;4,7-dichloro-6-(2-chlorophenyl)quinazoline;methanol;methyl 2-amino-5-bromo-4-chlorobenzoate;methyl 2-amino-4-chloro-5-(2-chlorophenyl)benzoate;hydrochloride

tert-butyl 4-[7-chloro-6-(2-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;7-chloro-6-(2-chlorophenyl)-3H-quinazolin-4-one;(2-chlorophenyl)boronic acid;4,7-dichloro-6-(2-chlorophenyl)quinazoline;methanol;methyl 2-amino-5-bromo-4-chlorobenzoate;methyl 2-amino-4-chloro-5-(2-chlorophenyl)benzoate;hydrochloride (PubChem CID 157438673) has the molecular formula C89H86BBrCl12N12O12 and a molecular weight of 2031.89 g/mol. Its IUPAC name is tert-butyl 4-[7-chloro-6-(2-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;7-chloro-6-(2-chlorophenyl)-3H-quinazolin-4-one;(2-chlorophenyl)boronic acid;4,7-dichloro-6-(2-chlorophenyl)quinazoline;methanol;methyl 2-amino-5-bromo-4-chlorobenzoate;methyl 2-amino-4-chloro-5-(2-chlorophenyl)benzoate;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-[7-chloro-6-(2-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;7-chloro-6-(2-chlorophenyl)-3H-quinazolin-4-one;(2-chlorophenyl)boronic acid;4,7-dichloro-6-(2-chlorophenyl)quinazoline;methanol;methyl 2-amino-5-bromo-4-chlorobenzoate;methyl 2-amino-4-chloro-5-(2-chlorophenyl)benzoate;hydrochloride
PubChem CID157438673
Molecular FormulaC89H86BBrCl12N12O12
Molecular Weight2031.89 g/mol
Exact Mass2024.20
IUPAC Nametert-butyl 4-[7-chloro-6-(2-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;7-chloro-6-(2-chlorophenyl)-3H-quinazolin-4-one;(2-chlorophenyl)boronic acid;4,7-dichloro-6-(2-chlorophenyl)quinazoline;methanol;methyl 2-amino-5-bromo-4-chlorobenzoate;methyl 2-amino-4-chloro-5-(2-chlorophenyl)benzoate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc3cc(Cl)c(-c4ccccc4Cl)cc23)CC1.CC(C)(C)OC(=O)N1CCNCC1.CO.COC(=O)c1cc(-c2ccccc2Cl)c(Cl)cc1N.COC(=O)c1cc(Br)c(Cl)cc1N.Cl.Clc1ccccc1-c1cc2c(Cl)ncnc2cc1Cl.O=c1[nH]cnc2cc(Cl)c(-c3ccccc3Cl)cc12.OB(O)c1ccccc1Cl
InChIInChI=1S/C23H24Cl2N4O2.C14H7Cl3N2.C14H8Cl2N2O.C14H11Cl2NO2.C9H18N2O2.C8H7BrClNO2.C6H6BClO2.CH4O.ClH/c1-23(2,3)31-22(30)29-10-8-28(9-11-29)21-17-12-16(15-6-4-5-7-18(15)24)19(25)13-20(17)26-14-27-21;15-11-4-2-1-3-8(11)9-5-10-13(6-12(9)16)18-7-19-14(10)17;15-11-4-2-1-3-8(11)9-5-10-13(6-12(9)16)17-7-18-14(10)19;1-19-14(18)10-6-9(12(16)7-13(10)17)8-4-2-3-5-11(8)15;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-13-8(12)4-2-5(9)6(10)3-7(4)11;8-6-4-2-1-3-5(6)7(9)10;1-2;/h4-7,12-14H,8-11H2,1-3H3;1-7H;1-7H,(H,17,18,19);2-7H,17H2,1H3;10H,4-7H2,1-3H3;2-3H,11H2,1H3;1-4,9-10H;2H,1H3;1H
InChIKeyJCGOCYIDKVQVQT-UHFFFAOYSA-N
XLogP22.19
TPSA336.99 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds8
Heavy Atoms127
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002031.89
LogP ≤ 522.19
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl 4-[7-chloro-6-(2-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;7-chloro-6-(2-chlorophenyl)-3H-quinazolin-4-one;(2-chlorophenyl)boronic acid;4,7-dichloro-6-(2-chlorophenyl)quinazoline;methanol;methyl 2-amino-5-bromo-4-chlorobenzoate;methyl 2-amino-4-chloro-5-(2-chlorophenyl)benzoate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-chloro-6-(2-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;7-chloro-6-(2-chlorophenyl)-3H-quinazolin-4-one;(2-chlorophenyl)boronic acid;4,7-dichloro-6-(2-chlorophenyl)quinazoline;methanol;methyl 2-amino-5-bromo-4-chlorobenzoate;methyl 2-amino-4-chloro-5-(2-chlorophenyl)benzoate;hydrochloride?
The IUPAC name of tert-butyl 4-[7-chloro-6-(2-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;7-chloro-6-(2-chlorophenyl)-3H-quinazolin-4-one;(2-chlorophenyl)boronic acid;4,7-dichloro-6-(2-chlorophenyl)quinazoline;methanol;methyl 2-amino-5-bromo-4-chlorobenzoate;methyl 2-amino-4-chloro-5-(2-chlorophenyl)benzoate;hydrochloride (CID 157438673) is tert-butyl 4-[7-chloro-6-(2-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;7-chloro-6-(2-chlorophenyl)-3H-quinazolin-4-one;(2-chlorophenyl)boronic acid;4,7-dichloro-6-(2-chlorophenyl)quinazoline;methanol;methyl 2-amino-5-bromo-4-chlorobenzoate;methyl 2-amino-4-chloro-5-(2-chlorophenyl)benzoate;hydrochloride.
What is the SMILES notation for tert-butyl 4-[7-chloro-6-(2-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;7-chloro-6-(2-chlorophenyl)-3H-quinazolin-4-one;(2-chlorophenyl)boronic acid;4,7-dichloro-6-(2-chlorophenyl)quinazoline;methanol;methyl 2-amino-5-bromo-4-chlorobenzoate;methyl 2-amino-4-chloro-5-(2-chlorophenyl)benzoate;hydrochloride?
The canonical SMILES for tert-butyl 4-[7-chloro-6-(2-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;7-chloro-6-(2-chlorophenyl)-3H-quinazolin-4-one;(2-chlorophenyl)boronic acid;4,7-dichloro-6-(2-chlorophenyl)quinazoline;methanol;methyl 2-amino-5-bromo-4-chlorobenzoate;methyl 2-amino-4-chloro-5-(2-chlorophenyl)benzoate;hydrochloride is CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(Cl)c(-c4ccccc4Cl)cc23)CC1.CC(C)(C)OC(=O)N1CCNCC1.CO.COC(=O)c1cc(-c2ccccc2Cl)c(Cl)cc1N.COC(=O)c1cc(Br)c(Cl)cc1N.Cl.Clc1ccccc1-c1cc2c(Cl)ncnc2cc1Cl.O=c1[nH]cnc2cc(Cl)c(-c3ccccc3Cl)cc12.OB(O)c1ccccc1Cl.
What is the InChIKey of tert-butyl 4-[7-chloro-6-(2-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;7-chloro-6-(2-chlorophenyl)-3H-quinazolin-4-one;(2-chlorophenyl)boronic acid;4,7-dichloro-6-(2-chlorophenyl)quinazoline;methanol;methyl 2-amino-5-bromo-4-chlorobenzoate;methyl 2-amino-4-chloro-5-(2-chlorophenyl)benzoate;hydrochloride?
The InChIKey is JCGOCYIDKVQVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N4O2.C14H7Cl3N2.C14H8Cl2N2O.C14H11Cl2NO2.C9H18N2O2.C8H7BrClNO2.C6H6BClO2.CH4O.ClH/c1-23(2,3)31-22(30)29-10-8-28(9-11-29)21-17-12-16(15-6-4-5-7-18(15)24)19(25)13-20(17)26-14-27-21;15-11-4-2-1-3-8(11)9-5-10-13(6-12(9)16)18-7-19-14(10)17;15-11-4-2-1-3-8(11)9-5-10-13(6-12(9)16)17-7-18-14(10)19;1-19-14(18)10-6-9(12(16)7-13(10)17)8-4-2-3-5-11(8)15;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-13-8(12)4-2-5(9)6(10)3-7(4)11;8-6-4-2-1-3-5(6)7(9)10;1-2;/h4-7,12-14H,8-11H2,1-3H3;1-7H;1-7H,(H,17,18,19);2-7H,17H2,1H3;10H,4-7H2,1-3H3;2-3H,11H2,1H3;1-4,9-10H;2H,1H3;1H.
What are the key properties of tert-butyl 4-[7-chloro-6-(2-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;7-chloro-6-(2-chlorophenyl)-3H-quinazolin-4-one;(2-chlorophenyl)boronic acid;4,7-dichloro-6-(2-chlorophenyl)quinazoline;methanol;methyl 2-amino-5-bromo-4-chlorobenzoate;methyl 2-amino-4-chloro-5-(2-chlorophenyl)benzoate;hydrochloride?
tert-butyl 4-[7-chloro-6-(2-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;7-chloro-6-(2-chlorophenyl)-3H-quinazolin-4-one;(2-chlorophenyl)boronic acid;4,7-dichloro-6-(2-chlorophenyl)quinazoline;methanol;methyl 2-amino-5-bromo-4-chlorobenzoate;methyl 2-amino-4-chloro-5-(2-chlorophenyl)benzoate;hydrochloride has a molecular weight of 2031.89 g/mol, XLogP of 22.19, 8 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-chloro-6-(2-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;7-chloro-6-(2-chlorophenyl)-3H-quinazolin-4-one;(2-chlorophenyl)boronic acid;4,7-dichloro-6-(2-chlorophenyl)quinazoline;methanol;methyl 2-amino-5-bromo-4-chlorobenzoate;methyl 2-amino-4-chloro-5-(2-chlorophenyl)benzoate;hydrochloride is sourced from PubChem (CID 157438673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).