tert-butyl N-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-1-benzofuran-5-yl]oxy]ethyl]-N-methylcarbamate;N-(5-chloro-2-pyridinyl)-3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-5-[2-(methylamino)ethoxy]-1-benzofuran-2-carboxamide;trihydrochloride

C57H75Cl5N10O10 — CID 159683395

IUPACtert-butyl N-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-1-benzofuran-5-yl]oxy]ethyl]-N-methylcarbamate;N-(5-chloro-2-pyridinyl)-3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-5-[2-(methylamino)ethoxy]-1-benzofuran-2-carboxamide;trihydrochloride
SMILESCN(CCOc1ccc2oc(C(=O)Nc3ccc(Cl)cn3)c(NC(=O)C3CCC(N(C)C)CC3)c2c1)C(=O)OC(C)(C)C.CNCCOc1ccc2oc(C(=O)Nc3ccc(Cl)cn3)c(NC(=O)C3CCC(N(C)C)CC3)c2c1.Cl.Cl.Cl
InChIInChI=1S/C31H40ClN5O6.C26H32ClN5O4.3ClH/c1-31(2,3)43-30(40)37(6)15-16-41-22-12-13-24-23(17-22)26(35-28(38)19-7-10-21(11-8-19)36(4)5)27(42-24)29(39)34-25-14-9-20(32)18-33-25;1-28-12-13-35-19-9-10-21-20(14-19)23(31-25(33)16-4-7-18(8-5-16)32(2)3)24(36-21)26(34)30-22-11-6-17(27)15-29-22;;;/h9,12-14,17-19,21H,7-8,10-11,15-16H2,1-6H3,(H,35,38)(H,33,34,39);6,9-11,14-16,18,28H,4-5,7-8,12-13H2,1-3H3,(H,31,33)(H,29,30,34);3*1H
InChIKeyJBNSQIMDVGBKMB-UHFFFAOYSA-N
MW1237.55 g/mol
LogP11.69
Rot. Bonds18

About tert-butyl N-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-1-benzofuran-5-yl]oxy]ethyl]-N-methylcarbamate;N-(5-chloro-2-pyridinyl)-3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-5-[2-(methylamino)ethoxy]-1-benzofuran-2-carboxamide;trihydrochloride

tert-butyl N-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-1-benzofuran-5-yl]oxy]ethyl]-N-methylcarbamate;N-(5-chloro-2-pyridinyl)-3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-5-[2-(methylamino)ethoxy]-1-benzofuran-2-carboxamide;trihydrochloride (PubChem CID 159683395) has the molecular formula C57H75Cl5N10O10 and a molecular weight of 1237.55 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-1-benzofuran-5-yl]oxy]ethyl]-N-methylcarbamate;N-(5-chloro-2-pyridinyl)-3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-5-[2-(methylamino)ethoxy]-1-benzofuran-2-carboxamide;trihydrochloride.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-1-benzofuran-5-yl]oxy]ethyl]-N-methylcarbamate;N-(5-chloro-2-pyridinyl)-3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-5-[2-(methylamino)ethoxy]-1-benzofuran-2-carboxamide;trihydrochloride
PubChem CID159683395
Molecular FormulaC57H75Cl5N10O10
Molecular Weight1237.55 g/mol
Exact Mass1234.41
IUPAC Nametert-butyl N-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-1-benzofuran-5-yl]oxy]ethyl]-N-methylcarbamate;N-(5-chloro-2-pyridinyl)-3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-5-[2-(methylamino)ethoxy]-1-benzofuran-2-carboxamide;trihydrochloride
SMILESCN(CCOc1ccc2oc(C(=O)Nc3ccc(Cl)cn3)c(NC(=O)C3CCC(N(C)C)CC3)c2c1)C(=O)OC(C)(C)C.CNCCOc1ccc2oc(C(=O)Nc3ccc(Cl)cn3)c(NC(=O)C3CCC(N(C)C)CC3)c2c1.Cl.Cl.Cl
InChIInChI=1S/C31H40ClN5O6.C26H32ClN5O4.3ClH/c1-31(2,3)43-30(40)37(6)15-16-41-22-12-13-24-23(17-22)26(35-28(38)19-7-10-21(11-8-19)36(4)5)27(42-24)29(39)34-25-14-9-20(32)18-33-25;1-28-12-13-35-19-9-10-21-20(14-19)23(31-25(33)16-4-7-18(8-5-16)32(2)3)24(36-21)26(34)30-22-11-6-17(27)15-29-22;;;/h9,12-14,17-19,21H,7-8,10-11,15-16H2,1-6H3,(H,35,38)(H,33,34,39);6,9-11,14-16,18,28H,4-5,7-8,12-13H2,1-3H3,(H,31,33)(H,29,30,34);3*1H
InChIKeyJBNSQIMDVGBKMB-UHFFFAOYSA-N
XLogP11.69
TPSA234.97 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001237.55
LogP ≤ 511.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-1-benzofuran-5-yl]oxy]ethyl]-N-methylcarbamate;N-(5-chloro-2-pyridinyl)-3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-5-[2-(methylamino)ethoxy]-1-benzofuran-2-carboxamide;trihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-1-benzofuran-5-yl]oxy]ethyl]-N-methylcarbamate;N-(5-chloro-2-pyridinyl)-3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-5-[2-(methylamino)ethoxy]-1-benzofuran-2-carboxamide;trihydrochloride?
The IUPAC name of tert-butyl N-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-1-benzofuran-5-yl]oxy]ethyl]-N-methylcarbamate;N-(5-chloro-2-pyridinyl)-3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-5-[2-(methylamino)ethoxy]-1-benzofuran-2-carboxamide;trihydrochloride (CID 159683395) is tert-butyl N-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-1-benzofuran-5-yl]oxy]ethyl]-N-methylcarbamate;N-(5-chloro-2-pyridinyl)-3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-5-[2-(methylamino)ethoxy]-1-benzofuran-2-carboxamide;trihydrochloride.
What is the SMILES notation for tert-butyl N-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-1-benzofuran-5-yl]oxy]ethyl]-N-methylcarbamate;N-(5-chloro-2-pyridinyl)-3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-5-[2-(methylamino)ethoxy]-1-benzofuran-2-carboxamide;trihydrochloride?
The canonical SMILES for tert-butyl N-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-1-benzofuran-5-yl]oxy]ethyl]-N-methylcarbamate;N-(5-chloro-2-pyridinyl)-3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-5-[2-(methylamino)ethoxy]-1-benzofuran-2-carboxamide;trihydrochloride is CN(CCOc1ccc2oc(C(=O)Nc3ccc(Cl)cn3)c(NC(=O)C3CCC(N(C)C)CC3)c2c1)C(=O)OC(C)(C)C.CNCCOc1ccc2oc(C(=O)Nc3ccc(Cl)cn3)c(NC(=O)C3CCC(N(C)C)CC3)c2c1.Cl.Cl.Cl.
What is the InChIKey of tert-butyl N-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-1-benzofuran-5-yl]oxy]ethyl]-N-methylcarbamate;N-(5-chloro-2-pyridinyl)-3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-5-[2-(methylamino)ethoxy]-1-benzofuran-2-carboxamide;trihydrochloride?
The InChIKey is JBNSQIMDVGBKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40ClN5O6.C26H32ClN5O4.3ClH/c1-31(2,3)43-30(40)37(6)15-16-41-22-12-13-24-23(17-22)26(35-28(38)19-7-10-21(11-8-19)36(4)5)27(42-24)29(39)34-25-14-9-20(32)18-33-25;1-28-12-13-35-19-9-10-21-20(14-19)23(31-25(33)16-4-7-18(8-5-16)32(2)3)24(36-21)26(34)30-22-11-6-17(27)15-29-22;;;/h9,12-14,17-19,21H,7-8,10-11,15-16H2,1-6H3,(H,35,38)(H,33,34,39);6,9-11,14-16,18,28H,4-5,7-8,12-13H2,1-3H3,(H,31,33)(H,29,30,34);3*1H.
What are the key properties of tert-butyl N-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-1-benzofuran-5-yl]oxy]ethyl]-N-methylcarbamate;N-(5-chloro-2-pyridinyl)-3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-5-[2-(methylamino)ethoxy]-1-benzofuran-2-carboxamide;trihydrochloride?
tert-butyl N-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-1-benzofuran-5-yl]oxy]ethyl]-N-methylcarbamate;N-(5-chloro-2-pyridinyl)-3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-5-[2-(methylamino)ethoxy]-1-benzofuran-2-carboxamide;trihydrochloride has a molecular weight of 1237.55 g/mol, XLogP of 11.69, 18 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-1-benzofuran-5-yl]oxy]ethyl]-N-methylcarbamate;N-(5-chloro-2-pyridinyl)-3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-5-[2-(methylamino)ethoxy]-1-benzofuran-2-carboxamide;trihydrochloride is sourced from PubChem (CID 159683395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).