sodium;tert-butyl 4-(7-chloro-6-iodoquinolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;carbanide;3-chloro-4-iodoaniline;7-chloro-6-iodo-4-oxo-1H-quinoline-3-carboxylic acid;7-chloro-6-iodo-1H-quinolin-4-one;(2-chlorophenyl)boronic acid;4,7-dichloro-6-iodoquinoline;diethyl 2-[(3-chloro-4-iodoanilino)methylidene]propanedioate;ethyl 7-chloro-6-iodo-4-oxo-1H-quinoline-3-carboxylate;ethyl (2Z)-2-(ethoxymethylidene)-3-oxobutanoate;methane;phenoxybenzene;hydroxide

C122H144BCl9I7N11NaO23- — CID 157240265

IUPACsodium;tert-butyl 4-(7-chloro-6-iodoquinolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;carbanide;3-chloro-4-iodoaniline;7-chloro-6-iodo-4-oxo-1H-quinoline-3-carboxylic acid;7-chloro-6-iodo-1H-quinolin-4-one;(2-chlorophenyl)boronic acid;4,7-dichloro-6-iodoquinoline;diethyl 2-[(3-chloro-4-iodoanilino)methylidene]propanedioate;ethyl 7-chloro-6-iodo-4-oxo-1H-quinoline-3-carboxylate;ethyl (2Z)-2-(ethoxymethylidene)-3-oxobutanoate;methane;phenoxybenzene;hydroxide
SMILESC.C.C.C.C.C.C.CC(C)(C)OC(=O)N1CCN(c2ccnc3cc(Cl)c(I)cc23)CC1.CC(C)(C)OC(=O)N1CCNCC1.CCO/C=C(/C(C)=O)C(=O)OCC.CCOC(=O)C(=CNc1ccc(I)c(Cl)c1)C(=O)OCC.CCOC(=O)c1c[nH]c2cc(Cl)c(I)cc2c1=O.Clc1cc2nccc(Cl)c2cc1I.Nc1ccc(I)c(Cl)c1.O=C(O)c1c[nH]c2cc(Cl)c(I)cc2c1=O.O=c1cc[nH]c2cc(Cl)c(I)cc12.OB(O)c1ccccc1Cl.[CH3-].[Na+].[OH-].c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C18H21ClIN3O2.C14H15ClINO4.C12H9ClINO3.C12H10O.C10H5ClINO3.C9H4Cl2IN.C9H5ClINO.C9H18N2O2.C9H14O4.C6H6BClO2.C6H5ClIN.7CH4.CH3.Na.H2O/c1-18(2,3)25-17(24)23-8-6-22(7-9-23)16-4-5-21-15-11-13(19)14(20)10-12(15)16;1-3-20-13(18)10(14(19)21-4-2)8-17-9-5-6-12(16)11(15)7-9;1-2-18-12(17)7-5-15-10-4-8(13)9(14)3-6(10)11(7)16;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;11-6-2-8-4(1-7(6)12)9(14)5(3-13-8)10(15)16;10-6-1-2-13-9-4-7(11)8(12)3-5(6)9;10-6-4-8-5(3-7(6)11)9(13)1-2-12-8;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-4-12-6-8(7(3)10)9(11)13-5-2;8-6-4-2-1-3-5(6)7(9)10;7-5-3-4(9)1-2-6(5)8;;;;;;;;;;/h4-5,10-11H,6-9H2,1-3H3;5-8,17H,3-4H2,1-2H3;3-5H,2H2,1H3,(H,15,16);1-10H;1-3H,(H,13,14)(H,15,16);1-4H;1-4H,(H,12,13);10H,4-7H2,1-3H3;6H,4-5H2,1-3H3;1-4,9-10H;1-3H,9H2;7*1H4;1H3;;1H2/q;;;;;;;;;;;;;;;;;;-1;+1;/p-1/b;;;;;;;;8-6-;;;;;;;;;;;;
InChIKeyRLOREHYKLXAKRO-CMSHVKCXSA-M
MW3373.75 g/mol
LogP29.94
Rot. Bonds18

About sodium;tert-butyl 4-(7-chloro-6-iodoquinolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;carbanide;3-chloro-4-iodoaniline;7-chloro-6-iodo-4-oxo-1H-quinoline-3-carboxylic acid;7-chloro-6-iodo-1H-quinolin-4-one;(2-chlorophenyl)boronic acid;4,7-dichloro-6-iodoquinoline;diethyl 2-[(3-chloro-4-iodoanilino)methylidene]propanedioate;ethyl 7-chloro-6-iodo-4-oxo-1H-quinoline-3-carboxylate;ethyl (2Z)-2-(ethoxymethylidene)-3-oxobutanoate;methane;phenoxybenzene;hydroxide

sodium;tert-butyl 4-(7-chloro-6-iodoquinolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;carbanide;3-chloro-4-iodoaniline;7-chloro-6-iodo-4-oxo-1H-quinoline-3-carboxylic acid;7-chloro-6-iodo-1H-quinolin-4-one;(2-chlorophenyl)boronic acid;4,7-dichloro-6-iodoquinoline;diethyl 2-[(3-chloro-4-iodoanilino)methylidene]propanedioate;ethyl 7-chloro-6-iodo-4-oxo-1H-quinoline-3-carboxylate;ethyl (2Z)-2-(ethoxymethylidene)-3-oxobutanoate;methane;phenoxybenzene;hydroxide (PubChem CID 157240265) has the molecular formula C122H144BCl9I7N11NaO23- and a molecular weight of 3373.75 g/mol. Its IUPAC name is sodium;tert-butyl 4-(7-chloro-6-iodoquinolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;carbanide;3-chloro-4-iodoaniline;7-chloro-6-iodo-4-oxo-1H-quinoline-3-carboxylic acid;7-chloro-6-iodo-1H-quinolin-4-one;(2-chlorophenyl)boronic acid;4,7-dichloro-6-iodoquinoline;diethyl 2-[(3-chloro-4-iodoanilino)methylidene]propanedioate;ethyl 7-chloro-6-iodo-4-oxo-1H-quinoline-3-carboxylate;ethyl (2Z)-2-(ethoxymethylidene)-3-oxobutanoate;methane;phenoxybenzene;hydroxide.

Molecular Properties

Compound Namesodium;tert-butyl 4-(7-chloro-6-iodoquinolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;carbanide;3-chloro-4-iodoaniline;7-chloro-6-iodo-4-oxo-1H-quinoline-3-carboxylic acid;7-chloro-6-iodo-1H-quinolin-4-one;(2-chlorophenyl)boronic acid;4,7-dichloro-6-iodoquinoline;diethyl 2-[(3-chloro-4-iodoanilino)methylidene]propanedioate;ethyl 7-chloro-6-iodo-4-oxo-1H-quinoline-3-carboxylate;ethyl (2Z)-2-(ethoxymethylidene)-3-oxobutanoate;methane;phenoxybenzene;hydroxide
PubChem CID157240265
Molecular FormulaC122H144BCl9I7N11NaO23-
Molecular Weight3373.75 g/mol
Exact Mass3368.09
IUPAC Namesodium;tert-butyl 4-(7-chloro-6-iodoquinolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;carbanide;3-chloro-4-iodoaniline;7-chloro-6-iodo-4-oxo-1H-quinoline-3-carboxylic acid;7-chloro-6-iodo-1H-quinolin-4-one;(2-chlorophenyl)boronic acid;4,7-dichloro-6-iodoquinoline;diethyl 2-[(3-chloro-4-iodoanilino)methylidene]propanedioate;ethyl 7-chloro-6-iodo-4-oxo-1H-quinoline-3-carboxylate;ethyl (2Z)-2-(ethoxymethylidene)-3-oxobutanoate;methane;phenoxybenzene;hydroxide
SMILESC.C.C.C.C.C.C.CC(C)(C)OC(=O)N1CCN(c2ccnc3cc(Cl)c(I)cc23)CC1.CC(C)(C)OC(=O)N1CCNCC1.CCO/C=C(/C(C)=O)C(=O)OCC.CCOC(=O)C(=CNc1ccc(I)c(Cl)c1)C(=O)OCC.CCOC(=O)c1c[nH]c2cc(Cl)c(I)cc2c1=O.Clc1cc2nccc(Cl)c2cc1I.Nc1ccc(I)c(Cl)c1.O=C(O)c1c[nH]c2cc(Cl)c(I)cc2c1=O.O=c1cc[nH]c2cc(Cl)c(I)cc12.OB(O)c1ccccc1Cl.[CH3-].[Na+].[OH-].c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C18H21ClIN3O2.C14H15ClINO4.C12H9ClINO3.C12H10O.C10H5ClINO3.C9H4Cl2IN.C9H5ClINO.C9H18N2O2.C9H14O4.C6H6BClO2.C6H5ClIN.7CH4.CH3.Na.H2O/c1-18(2,3)25-17(24)23-8-6-22(7-9-23)16-4-5-21-15-11-13(19)14(20)10-12(15)16;1-3-20-13(18)10(14(19)21-4-2)8-17-9-5-6-12(16)11(15)7-9;1-2-18-12(17)7-5-15-10-4-8(13)9(14)3-6(10)11(7)16;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;11-6-2-8-4(1-7(6)12)9(14)5(3-13-8)10(15)16;10-6-1-2-13-9-4-7(11)8(12)3-5(6)9;10-6-4-8-5(3-7(6)11)9(13)1-2-12-8;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-4-12-6-8(7(3)10)9(11)13-5-2;8-6-4-2-1-3-5(6)7(9)10;7-5-3-4(9)1-2-6(5)8;;;;;;;;;;/h4-5,10-11H,6-9H2,1-3H3;5-8,17H,3-4H2,1-2H3;3-5H,2H2,1H3,(H,15,16);1-10H;1-3H,(H,13,14)(H,15,16);1-4H;1-4H,(H,12,13);10H,4-7H2,1-3H3;6H,4-5H2,1-3H3;1-4,9-10H;1-3H,9H2;7*1H4;1H3;;1H2/q;;;;;;;;;;;;;;;;;;-1;+1;/p-1/b;;;;;;;;8-6-;;;;;;;;;;;;
InChIKeyRLOREHYKLXAKRO-CMSHVKCXSA-M
XLogP29.94
TPSA485.25 Ų
H-Bond Donors9
H-Bond Acceptors28
Rotatable Bonds18
Heavy Atoms174
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003373.75
LogP ≤ 529.94
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze sodium;tert-butyl 4-(7-chloro-6-iodoquinolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;carbanide;3-chloro-4-iodoaniline;7-chloro-6-iodo-4-oxo-1H-quinoline-3-carboxylic acid;7-chloro-6-iodo-1H-quinolin-4-one;(2-chlorophenyl)boronic acid;4,7-dichloro-6-iodoquinoline;diethyl 2-[(3-chloro-4-iodoanilino)methylidene]propanedioate;ethyl 7-chloro-6-iodo-4-oxo-1H-quinoline-3-carboxylate;ethyl (2Z)-2-(ethoxymethylidene)-3-oxobutanoate;methane;phenoxybenzene;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;tert-butyl 4-(7-chloro-6-iodoquinolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;carbanide;3-chloro-4-iodoaniline;7-chloro-6-iodo-4-oxo-1H-quinoline-3-carboxylic acid;7-chloro-6-iodo-1H-quinolin-4-one;(2-chlorophenyl)boronic acid;4,7-dichloro-6-iodoquinoline;diethyl 2-[(3-chloro-4-iodoanilino)methylidene]propanedioate;ethyl 7-chloro-6-iodo-4-oxo-1H-quinoline-3-carboxylate;ethyl (2Z)-2-(ethoxymethylidene)-3-oxobutanoate;methane;phenoxybenzene;hydroxide?
The IUPAC name of sodium;tert-butyl 4-(7-chloro-6-iodoquinolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;carbanide;3-chloro-4-iodoaniline;7-chloro-6-iodo-4-oxo-1H-quinoline-3-carboxylic acid;7-chloro-6-iodo-1H-quinolin-4-one;(2-chlorophenyl)boronic acid;4,7-dichloro-6-iodoquinoline;diethyl 2-[(3-chloro-4-iodoanilino)methylidene]propanedioate;ethyl 7-chloro-6-iodo-4-oxo-1H-quinoline-3-carboxylate;ethyl (2Z)-2-(ethoxymethylidene)-3-oxobutanoate;methane;phenoxybenzene;hydroxide (CID 157240265) is sodium;tert-butyl 4-(7-chloro-6-iodoquinolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;carbanide;3-chloro-4-iodoaniline;7-chloro-6-iodo-4-oxo-1H-quinoline-3-carboxylic acid;7-chloro-6-iodo-1H-quinolin-4-one;(2-chlorophenyl)boronic acid;4,7-dichloro-6-iodoquinoline;diethyl 2-[(3-chloro-4-iodoanilino)methylidene]propanedioate;ethyl 7-chloro-6-iodo-4-oxo-1H-quinoline-3-carboxylate;ethyl (2Z)-2-(ethoxymethylidene)-3-oxobutanoate;methane;phenoxybenzene;hydroxide.
What is the SMILES notation for sodium;tert-butyl 4-(7-chloro-6-iodoquinolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;carbanide;3-chloro-4-iodoaniline;7-chloro-6-iodo-4-oxo-1H-quinoline-3-carboxylic acid;7-chloro-6-iodo-1H-quinolin-4-one;(2-chlorophenyl)boronic acid;4,7-dichloro-6-iodoquinoline;diethyl 2-[(3-chloro-4-iodoanilino)methylidene]propanedioate;ethyl 7-chloro-6-iodo-4-oxo-1H-quinoline-3-carboxylate;ethyl (2Z)-2-(ethoxymethylidene)-3-oxobutanoate;methane;phenoxybenzene;hydroxide?
The canonical SMILES for sodium;tert-butyl 4-(7-chloro-6-iodoquinolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;carbanide;3-chloro-4-iodoaniline;7-chloro-6-iodo-4-oxo-1H-quinoline-3-carboxylic acid;7-chloro-6-iodo-1H-quinolin-4-one;(2-chlorophenyl)boronic acid;4,7-dichloro-6-iodoquinoline;diethyl 2-[(3-chloro-4-iodoanilino)methylidene]propanedioate;ethyl 7-chloro-6-iodo-4-oxo-1H-quinoline-3-carboxylate;ethyl (2Z)-2-(ethoxymethylidene)-3-oxobutanoate;methane;phenoxybenzene;hydroxide is C.C.C.C.C.C.C.CC(C)(C)OC(=O)N1CCN(c2ccnc3cc(Cl)c(I)cc23)CC1.CC(C)(C)OC(=O)N1CCNCC1.CCO/C=C(/C(C)=O)C(=O)OCC.CCOC(=O)C(=CNc1ccc(I)c(Cl)c1)C(=O)OCC.CCOC(=O)c1c[nH]c2cc(Cl)c(I)cc2c1=O.Clc1cc2nccc(Cl)c2cc1I.Nc1ccc(I)c(Cl)c1.O=C(O)c1c[nH]c2cc(Cl)c(I)cc2c1=O.O=c1cc[nH]c2cc(Cl)c(I)cc12.OB(O)c1ccccc1Cl.[CH3-].[Na+].[OH-].c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of sodium;tert-butyl 4-(7-chloro-6-iodoquinolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;carbanide;3-chloro-4-iodoaniline;7-chloro-6-iodo-4-oxo-1H-quinoline-3-carboxylic acid;7-chloro-6-iodo-1H-quinolin-4-one;(2-chlorophenyl)boronic acid;4,7-dichloro-6-iodoquinoline;diethyl 2-[(3-chloro-4-iodoanilino)methylidene]propanedioate;ethyl 7-chloro-6-iodo-4-oxo-1H-quinoline-3-carboxylate;ethyl (2Z)-2-(ethoxymethylidene)-3-oxobutanoate;methane;phenoxybenzene;hydroxide?
The InChIKey is RLOREHYKLXAKRO-CMSHVKCXSA-M. The full InChI is InChI=1S/C18H21ClIN3O2.C14H15ClINO4.C12H9ClINO3.C12H10O.C10H5ClINO3.C9H4Cl2IN.C9H5ClINO.C9H18N2O2.C9H14O4.C6H6BClO2.C6H5ClIN.7CH4.CH3.Na.H2O/c1-18(2,3)25-17(24)23-8-6-22(7-9-23)16-4-5-21-15-11-13(19)14(20)10-12(15)16;1-3-20-13(18)10(14(19)21-4-2)8-17-9-5-6-12(16)11(15)7-9;1-2-18-12(17)7-5-15-10-4-8(13)9(14)3-6(10)11(7)16;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;11-6-2-8-4(1-7(6)12)9(14)5(3-13-8)10(15)16;10-6-1-2-13-9-4-7(11)8(12)3-5(6)9;10-6-4-8-5(3-7(6)11)9(13)1-2-12-8;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-4-12-6-8(7(3)10)9(11)13-5-2;8-6-4-2-1-3-5(6)7(9)10;7-5-3-4(9)1-2-6(5)8;;;;;;;;;;/h4-5,10-11H,6-9H2,1-3H3;5-8,17H,3-4H2,1-2H3;3-5H,2H2,1H3,(H,15,16);1-10H;1-3H,(H,13,14)(H,15,16);1-4H;1-4H,(H,12,13);10H,4-7H2,1-3H3;6H,4-5H2,1-3H3;1-4,9-10H;1-3H,9H2;7*1H4;1H3;;1H2/q;;;;;;;;;;;;;;;;;;-1;+1;/p-1/b;;;;;;;;8-6-;;;;;;;;;;;;.
What are the key properties of sodium;tert-butyl 4-(7-chloro-6-iodoquinolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;carbanide;3-chloro-4-iodoaniline;7-chloro-6-iodo-4-oxo-1H-quinoline-3-carboxylic acid;7-chloro-6-iodo-1H-quinolin-4-one;(2-chlorophenyl)boronic acid;4,7-dichloro-6-iodoquinoline;diethyl 2-[(3-chloro-4-iodoanilino)methylidene]propanedioate;ethyl 7-chloro-6-iodo-4-oxo-1H-quinoline-3-carboxylate;ethyl (2Z)-2-(ethoxymethylidene)-3-oxobutanoate;methane;phenoxybenzene;hydroxide?
sodium;tert-butyl 4-(7-chloro-6-iodoquinolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;carbanide;3-chloro-4-iodoaniline;7-chloro-6-iodo-4-oxo-1H-quinoline-3-carboxylic acid;7-chloro-6-iodo-1H-quinolin-4-one;(2-chlorophenyl)boronic acid;4,7-dichloro-6-iodoquinoline;diethyl 2-[(3-chloro-4-iodoanilino)methylidene]propanedioate;ethyl 7-chloro-6-iodo-4-oxo-1H-quinoline-3-carboxylate;ethyl (2Z)-2-(ethoxymethylidene)-3-oxobutanoate;methane;phenoxybenzene;hydroxide has a molecular weight of 3373.75 g/mol, XLogP of 29.94, 18 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;tert-butyl 4-(7-chloro-6-iodoquinolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;carbanide;3-chloro-4-iodoaniline;7-chloro-6-iodo-4-oxo-1H-quinoline-3-carboxylic acid;7-chloro-6-iodo-1H-quinolin-4-one;(2-chlorophenyl)boronic acid;4,7-dichloro-6-iodoquinoline;diethyl 2-[(3-chloro-4-iodoanilino)methylidene]propanedioate;ethyl 7-chloro-6-iodo-4-oxo-1H-quinoline-3-carboxylate;ethyl (2Z)-2-(ethoxymethylidene)-3-oxobutanoate;methane;phenoxybenzene;hydroxide is sourced from PubChem (CID 157240265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).