2-[(4S)-6-(4-chlorophenyl)-8-[2-(3,4-dihydroxyanilino)-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide;2-[(4S)-6-(4-chlorophenyl)-8-[2-(3,4-dimethoxyanilino)-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide;3,4-dimethoxyaniline;1,2-dimethoxy-4-nitrobenzene;4-nitrobenzene-1,2-diol

C82H83Cl2N15O20 — CID 162027244

IUPAC2-[(4S)-6-(4-chlorophenyl)-8-[2-(3,4-dihydroxyanilino)-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide;2-[(4S)-6-(4-chlorophenyl)-8-[2-(3,4-dimethoxyanilino)-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide;3,4-dimethoxyaniline;1,2-dimethoxy-4-nitrobenzene;4-nitrobenzene-1,2-diol
SMILESCCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OCC(=O)Nc3ccc(O)c(O)c3)ccc2-n2c(C)nnc21.CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OCC(=O)Nc3ccc(OC)c(OC)c3)ccc2-n2c(C)nnc21.COc1ccc(N)cc1OC.COc1ccc([N+](=O)[O-])cc1OC.O=[N+]([O-])c1ccc(O)c(O)c1
InChIInChI=1S/C31H31ClN6O5.C29H27ClN6O5.C8H9NO4.C8H11NO2.C6H5NO4/c1-5-33-28(39)16-24-31-37-36-18(2)38(31)25-12-11-22(15-23(25)30(35-24)19-6-8-20(32)9-7-19)43-17-29(40)34-21-10-13-26(41-3)27(14-21)42-4;1-3-31-26(39)14-22-29-35-34-16(2)36(29)23-10-9-20(13-21(23)28(33-22)17-4-6-18(30)7-5-17)41-15-27(40)32-19-8-11-24(37)25(38)12-19;1-12-7-4-3-6(9(10)11)5-8(7)13-2;1-10-7-4-3-6(9)5-8(7)11-2;8-5-2-1-4(7(10)11)3-6(5)9/h6-15,24H,5,16-17H2,1-4H3,(H,33,39)(H,34,40);4-13,22,37-38H,3,14-15H2,1-2H3,(H,31,39)(H,32,40);3-5H,1-2H3;3-5H,9H2,1-2H3;1-3,8-9H/t24-;22-;;;/m00.../s1
InChIKeyYVNVELZPGYJCIA-XGABBFLISA-N
MW1669.56 g/mol
LogP12.66
Rot. Bonds24

About 2-[(4S)-6-(4-chlorophenyl)-8-[2-(3,4-dihydroxyanilino)-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide;2-[(4S)-6-(4-chlorophenyl)-8-[2-(3,4-dimethoxyanilino)-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide;3,4-dimethoxyaniline;1,2-dimethoxy-4-nitrobenzene;4-nitrobenzene-1,2-diol

2-[(4S)-6-(4-chlorophenyl)-8-[2-(3,4-dihydroxyanilino)-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide;2-[(4S)-6-(4-chlorophenyl)-8-[2-(3,4-dimethoxyanilino)-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide;3,4-dimethoxyaniline;1,2-dimethoxy-4-nitrobenzene;4-nitrobenzene-1,2-diol (PubChem CID 162027244) has the molecular formula C82H83Cl2N15O20 and a molecular weight of 1669.56 g/mol. Its IUPAC name is 2-[(4S)-6-(4-chlorophenyl)-8-[2-(3,4-dihydroxyanilino)-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide;2-[(4S)-6-(4-chlorophenyl)-8-[2-(3,4-dimethoxyanilino)-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide;3,4-dimethoxyaniline;1,2-dimethoxy-4-nitrobenzene;4-nitrobenzene-1,2-diol.

Molecular Properties

Compound Name2-[(4S)-6-(4-chlorophenyl)-8-[2-(3,4-dihydroxyanilino)-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide;2-[(4S)-6-(4-chlorophenyl)-8-[2-(3,4-dimethoxyanilino)-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide;3,4-dimethoxyaniline;1,2-dimethoxy-4-nitrobenzene;4-nitrobenzene-1,2-diol
PubChem CID162027244
Molecular FormulaC82H83Cl2N15O20
Molecular Weight1669.56 g/mol
Exact Mass1667.53
IUPAC Name2-[(4S)-6-(4-chlorophenyl)-8-[2-(3,4-dihydroxyanilino)-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide;2-[(4S)-6-(4-chlorophenyl)-8-[2-(3,4-dimethoxyanilino)-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide;3,4-dimethoxyaniline;1,2-dimethoxy-4-nitrobenzene;4-nitrobenzene-1,2-diol
SMILESCCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OCC(=O)Nc3ccc(O)c(O)c3)ccc2-n2c(C)nnc21.CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OCC(=O)Nc3ccc(OC)c(OC)c3)ccc2-n2c(C)nnc21.COc1ccc(N)cc1OC.COc1ccc([N+](=O)[O-])cc1OC.O=[N+]([O-])c1ccc(O)c(O)c1
InChIInChI=1S/C31H31ClN6O5.C29H27ClN6O5.C8H9NO4.C8H11NO2.C6H5NO4/c1-5-33-28(39)16-24-31-37-36-18(2)38(31)25-12-11-22(15-23(25)30(35-24)19-6-8-20(32)9-7-19)43-17-29(40)34-21-10-13-26(41-3)27(14-21)42-4;1-3-31-26(39)14-22-29-35-34-16(2)36(29)23-10-9-20(13-21(23)28(33-22)17-4-6-18(30)7-5-17)41-15-27(40)32-19-8-11-24(37)25(38)12-19;1-12-7-4-3-6(9(10)11)5-8(7)13-2;1-10-7-4-3-6(9)5-8(7)11-2;8-5-2-1-4(7(10)11)3-6(5)9/h6-15,24H,5,16-17H2,1-4H3,(H,33,39)(H,34,40);4-13,22,37-38H,3,14-15H2,1-2H3,(H,31,39)(H,32,40);3-5H,1-2H3;3-5H,9H2,1-2H3;1-3,8-9H/t24-;22-;;;/m00.../s1
InChIKeyYVNVELZPGYJCIA-XGABBFLISA-N
XLogP12.66
TPSA469.60 Ų
H-Bond Donors9
H-Bond Acceptors29
Rotatable Bonds24
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001669.56
LogP ≤ 512.66
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze 2-[(4S)-6-(4-chlorophenyl)-8-[2-(3,4-dihydroxyanilino)-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide;2-[(4S)-6-(4-chlorophenyl)-8-[2-(3,4-dimethoxyanilino)-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide;3,4-dimethoxyaniline;1,2-dimethoxy-4-nitrobenzene;4-nitrobenzene-1,2-diol with MolForge

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Related Compounds

2-[(4S)-8-(2-anilino-2-oxoethoxy)-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
CID 86731072
2-[(4S)-6-(4-chlorophenyl)-8-hydroxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide;2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide;ethane
CID 159626809
2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-(4-hydroxyphenyl)acetamide
CID 156823799
N-[4-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]butyl]-3,4-dihydroxybenzamide
CID 71291684
ethyl 4-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]butanoate
CID 71291631
ethyl 4-[[6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]butanoate
CID 78051427
N-(3-bromophenyl)-5-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]pentanamide
CID 118110124
[4-[3-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]-2-oxopropyl]phenyl]boronic acid
CID 157409873
2-[2-[2-[2-[[6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid
CID 90355677
N-[4-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]butyl]-2,3-dihydroxybenzamide
CID 71291669
2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 67193716
2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[hydroxy(dimethyl)silyl]ethyl]acetamide
CID 90365196

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-6-(4-chlorophenyl)-8-[2-(3,4-dihydroxyanilino)-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide;2-[(4S)-6-(4-chlorophenyl)-8-[2-(3,4-dimethoxyanilino)-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide;3,4-dimethoxyaniline;1,2-dimethoxy-4-nitrobenzene;4-nitrobenzene-1,2-diol?
The IUPAC name of 2-[(4S)-6-(4-chlorophenyl)-8-[2-(3,4-dihydroxyanilino)-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide;2-[(4S)-6-(4-chlorophenyl)-8-[2-(3,4-dimethoxyanilino)-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide;3,4-dimethoxyaniline;1,2-dimethoxy-4-nitrobenzene;4-nitrobenzene-1,2-diol (CID 162027244) is 2-[(4S)-6-(4-chlorophenyl)-8-[2-(3,4-dihydroxyanilino)-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide;2-[(4S)-6-(4-chlorophenyl)-8-[2-(3,4-dimethoxyanilino)-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide;3,4-dimethoxyaniline;1,2-dimethoxy-4-nitrobenzene;4-nitrobenzene-1,2-diol.
What is the SMILES notation for 2-[(4S)-6-(4-chlorophenyl)-8-[2-(3,4-dihydroxyanilino)-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide;2-[(4S)-6-(4-chlorophenyl)-8-[2-(3,4-dimethoxyanilino)-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide;3,4-dimethoxyaniline;1,2-dimethoxy-4-nitrobenzene;4-nitrobenzene-1,2-diol?
The canonical SMILES for 2-[(4S)-6-(4-chlorophenyl)-8-[2-(3,4-dihydroxyanilino)-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide;2-[(4S)-6-(4-chlorophenyl)-8-[2-(3,4-dimethoxyanilino)-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide;3,4-dimethoxyaniline;1,2-dimethoxy-4-nitrobenzene;4-nitrobenzene-1,2-diol is CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OCC(=O)Nc3ccc(O)c(O)c3)ccc2-n2c(C)nnc21.CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OCC(=O)Nc3ccc(OC)c(OC)c3)ccc2-n2c(C)nnc21.COc1ccc(N)cc1OC.COc1ccc([N+](=O)[O-])cc1OC.O=[N+]([O-])c1ccc(O)c(O)c1.
What is the InChIKey of 2-[(4S)-6-(4-chlorophenyl)-8-[2-(3,4-dihydroxyanilino)-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide;2-[(4S)-6-(4-chlorophenyl)-8-[2-(3,4-dimethoxyanilino)-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide;3,4-dimethoxyaniline;1,2-dimethoxy-4-nitrobenzene;4-nitrobenzene-1,2-diol?
The InChIKey is YVNVELZPGYJCIA-XGABBFLISA-N. The full InChI is InChI=1S/C31H31ClN6O5.C29H27ClN6O5.C8H9NO4.C8H11NO2.C6H5NO4/c1-5-33-28(39)16-24-31-37-36-18(2)38(31)25-12-11-22(15-23(25)30(35-24)19-6-8-20(32)9-7-19)43-17-29(40)34-21-10-13-26(41-3)27(14-21)42-4;1-3-31-26(39)14-22-29-35-34-16(2)36(29)23-10-9-20(13-21(23)28(33-22)17-4-6-18(30)7-5-17)41-15-27(40)32-19-8-11-24(37)25(38)12-19;1-12-7-4-3-6(9(10)11)5-8(7)13-2;1-10-7-4-3-6(9)5-8(7)11-2;8-5-2-1-4(7(10)11)3-6(5)9/h6-15,24H,5,16-17H2,1-4H3,(H,33,39)(H,34,40);4-13,22,37-38H,3,14-15H2,1-2H3,(H,31,39)(H,32,40);3-5H,1-2H3;3-5H,9H2,1-2H3;1-3,8-9H/t24-;22-;;;/m00.../s1.
What are the key properties of 2-[(4S)-6-(4-chlorophenyl)-8-[2-(3,4-dihydroxyanilino)-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide;2-[(4S)-6-(4-chlorophenyl)-8-[2-(3,4-dimethoxyanilino)-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide;3,4-dimethoxyaniline;1,2-dimethoxy-4-nitrobenzene;4-nitrobenzene-1,2-diol?
2-[(4S)-6-(4-chlorophenyl)-8-[2-(3,4-dihydroxyanilino)-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide;2-[(4S)-6-(4-chlorophenyl)-8-[2-(3,4-dimethoxyanilino)-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide;3,4-dimethoxyaniline;1,2-dimethoxy-4-nitrobenzene;4-nitrobenzene-1,2-diol has a molecular weight of 1669.56 g/mol, XLogP of 12.66, 24 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-6-(4-chlorophenyl)-8-[2-(3,4-dihydroxyanilino)-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide;2-[(4S)-6-(4-chlorophenyl)-8-[2-(3,4-dimethoxyanilino)-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide;3,4-dimethoxyaniline;1,2-dimethoxy-4-nitrobenzene;4-nitrobenzene-1,2-diol is sourced from PubChem (CID 162027244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).