N-(3-azidopropyl)-2-oxo-3,8a-dihydrochromene-3-carboxamide;[2-methyl-3-oxo-3-[[1-[3-[(2-oxo-3,8a-dihydrochromene-3-carbonyl)amino]propyl]triazol-4-yl]methoxy]-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate;prop-2-ynyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate;(2,2,5-trimethyl-1,3-dioxane-5-carbonyl) 2,2,5-trimethyl-1,3-dioxane-5-carboxylate

C74H102N8O27 — CID 159851085

IUPACN-(3-azidopropyl)-2-oxo-3,8a-dihydrochromene-3-carboxamide;[2-methyl-3-oxo-3-[[1-[3-[(2-oxo-3,8a-dihydrochromene-3-carbonyl)amino]propyl]triazol-4-yl]methoxy]-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate;prop-2-ynyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate;(2,2,5-trimethyl-1,3-dioxane-5-carbonyl) 2,2,5-trimethyl-1,3-dioxane-5-carboxylate
SMILESC#CCOC(=O)C(C)(CO)CO.CC1(C)OCC(C)(C(=O)OC(=O)C2(C)COC(C)(C)OC2)CO1.CC1(C)OCC(C)(C(=O)OCC(C)(COC(=O)C2(C)COC(C)(C)OC2)C(=O)OCc2cn(CCCNC(=O)C3C=C4C=CC=CC4OC3=O)nn2)CO1.[N-]=[N+]=NCCCNC(=O)C1C=C2C=CC=CC2OC1=O
InChIInChI=1S/C37H50N4O13.C16H26O7.C13H14N4O3.C8H12O4/c1-33(2)50-20-36(6,21-51-33)31(45)48-18-35(5,19-49-32(46)37(7)22-52-34(3,4)53-23-37)30(44)47-17-25-16-41(40-39-25)14-10-13-38-28(42)26-15-24-11-8-9-12-27(24)54-29(26)43;1-13(2)19-7-15(5,8-20-13)11(17)23-12(18)16(6)9-21-14(3,4)22-10-16;14-17-16-7-3-6-15-12(18)10-8-9-4-1-2-5-11(9)20-13(10)19;1-3-4-12-7(11)8(2,5-9)6-10/h8-9,11-12,15-16,26-27H,10,13-14,17-23H2,1-7H3,(H,38,42);7-10H2,1-6H3;1-2,4-5,8,10-11H,3,6-7H2,(H,15,18);1,9-10H,4-6H2,2H3
InChIKeyNPYDIGAPAMZILL-UHFFFAOYSA-N
MW1535.66 g/mol
LogP4.28
Rot. Bonds25

About N-(3-azidopropyl)-2-oxo-3,8a-dihydrochromene-3-carboxamide;[2-methyl-3-oxo-3-[[1-[3-[(2-oxo-3,8a-dihydrochromene-3-carbonyl)amino]propyl]triazol-4-yl]methoxy]-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate;prop-2-ynyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate;(2,2,5-trimethyl-1,3-dioxane-5-carbonyl) 2,2,5-trimethyl-1,3-dioxane-5-carboxylate

N-(3-azidopropyl)-2-oxo-3,8a-dihydrochromene-3-carboxamide;[2-methyl-3-oxo-3-[[1-[3-[(2-oxo-3,8a-dihydrochromene-3-carbonyl)amino]propyl]triazol-4-yl]methoxy]-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate;prop-2-ynyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate;(2,2,5-trimethyl-1,3-dioxane-5-carbonyl) 2,2,5-trimethyl-1,3-dioxane-5-carboxylate (PubChem CID 159851085) has the molecular formula C74H102N8O27 and a molecular weight of 1535.66 g/mol. Its IUPAC name is N-(3-azidopropyl)-2-oxo-3,8a-dihydrochromene-3-carboxamide;[2-methyl-3-oxo-3-[[1-[3-[(2-oxo-3,8a-dihydrochromene-3-carbonyl)amino]propyl]triazol-4-yl]methoxy]-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate;prop-2-ynyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate;(2,2,5-trimethyl-1,3-dioxane-5-carbonyl) 2,2,5-trimethyl-1,3-dioxane-5-carboxylate.

Molecular Properties

Compound NameN-(3-azidopropyl)-2-oxo-3,8a-dihydrochromene-3-carboxamide;[2-methyl-3-oxo-3-[[1-[3-[(2-oxo-3,8a-dihydrochromene-3-carbonyl)amino]propyl]triazol-4-yl]methoxy]-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate;prop-2-ynyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate;(2,2,5-trimethyl-1,3-dioxane-5-carbonyl) 2,2,5-trimethyl-1,3-dioxane-5-carboxylate
PubChem CID159851085
Molecular FormulaC74H102N8O27
Molecular Weight1535.66 g/mol
Exact Mass1534.69
IUPAC NameN-(3-azidopropyl)-2-oxo-3,8a-dihydrochromene-3-carboxamide;[2-methyl-3-oxo-3-[[1-[3-[(2-oxo-3,8a-dihydrochromene-3-carbonyl)amino]propyl]triazol-4-yl]methoxy]-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate;prop-2-ynyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate;(2,2,5-trimethyl-1,3-dioxane-5-carbonyl) 2,2,5-trimethyl-1,3-dioxane-5-carboxylate
SMILESC#CCOC(=O)C(C)(CO)CO.CC1(C)OCC(C)(C(=O)OC(=O)C2(C)COC(C)(C)OC2)CO1.CC1(C)OCC(C)(C(=O)OCC(C)(COC(=O)C2(C)COC(C)(C)OC2)C(=O)OCc2cn(CCCNC(=O)C3C=C4C=CC=CC4OC3=O)nn2)CO1.[N-]=[N+]=NCCCNC(=O)C1C=C2C=CC=CC2OC1=O
InChIInChI=1S/C37H50N4O13.C16H26O7.C13H14N4O3.C8H12O4/c1-33(2)50-20-36(6,21-51-33)31(45)48-18-35(5,19-49-32(46)37(7)22-52-34(3,4)53-23-37)30(44)47-17-25-16-41(40-39-25)14-10-13-38-28(42)26-15-24-11-8-9-12-27(24)54-29(26)43;1-13(2)19-7-15(5,8-20-13)11(17)23-12(18)16(6)9-21-14(3,4)22-10-16;14-17-16-7-3-6-15-12(18)10-8-9-4-1-2-5-11(9)20-13(10)19;1-3-4-12-7(11)8(2,5-9)6-10/h8-9,11-12,15-16,26-27H,10,13-14,17-23H2,1-7H3,(H,38,42);7-10H2,1-6H3;1-2,4-5,8,10-11H,3,6-7H2,(H,15,18);1,9-10H,4-6H2,2H3
InChIKeyNPYDIGAPAMZILL-UHFFFAOYSA-N
XLogP4.28
TPSA453.14 Ų
H-Bond Donors4
H-Bond Acceptors31
Rotatable Bonds25
Heavy Atoms109
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001535.66
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-azidopropyl)-2-oxo-3,8a-dihydrochromene-3-carboxamide;[2-methyl-3-oxo-3-[[1-[3-[(2-oxo-3,8a-dihydrochromene-3-carbonyl)amino]propyl]triazol-4-yl]methoxy]-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate;prop-2-ynyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate;(2,2,5-trimethyl-1,3-dioxane-5-carbonyl) 2,2,5-trimethyl-1,3-dioxane-5-carboxylate?
The IUPAC name of N-(3-azidopropyl)-2-oxo-3,8a-dihydrochromene-3-carboxamide;[2-methyl-3-oxo-3-[[1-[3-[(2-oxo-3,8a-dihydrochromene-3-carbonyl)amino]propyl]triazol-4-yl]methoxy]-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate;prop-2-ynyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate;(2,2,5-trimethyl-1,3-dioxane-5-carbonyl) 2,2,5-trimethyl-1,3-dioxane-5-carboxylate (CID 159851085) is N-(3-azidopropyl)-2-oxo-3,8a-dihydrochromene-3-carboxamide;[2-methyl-3-oxo-3-[[1-[3-[(2-oxo-3,8a-dihydrochromene-3-carbonyl)amino]propyl]triazol-4-yl]methoxy]-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate;prop-2-ynyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate;(2,2,5-trimethyl-1,3-dioxane-5-carbonyl) 2,2,5-trimethyl-1,3-dioxane-5-carboxylate.
What is the SMILES notation for N-(3-azidopropyl)-2-oxo-3,8a-dihydrochromene-3-carboxamide;[2-methyl-3-oxo-3-[[1-[3-[(2-oxo-3,8a-dihydrochromene-3-carbonyl)amino]propyl]triazol-4-yl]methoxy]-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate;prop-2-ynyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate;(2,2,5-trimethyl-1,3-dioxane-5-carbonyl) 2,2,5-trimethyl-1,3-dioxane-5-carboxylate?
The canonical SMILES for N-(3-azidopropyl)-2-oxo-3,8a-dihydrochromene-3-carboxamide;[2-methyl-3-oxo-3-[[1-[3-[(2-oxo-3,8a-dihydrochromene-3-carbonyl)amino]propyl]triazol-4-yl]methoxy]-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate;prop-2-ynyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate;(2,2,5-trimethyl-1,3-dioxane-5-carbonyl) 2,2,5-trimethyl-1,3-dioxane-5-carboxylate is C#CCOC(=O)C(C)(CO)CO.CC1(C)OCC(C)(C(=O)OC(=O)C2(C)COC(C)(C)OC2)CO1.CC1(C)OCC(C)(C(=O)OCC(C)(COC(=O)C2(C)COC(C)(C)OC2)C(=O)OCc2cn(CCCNC(=O)C3C=C4C=CC=CC4OC3=O)nn2)CO1.[N-]=[N+]=NCCCNC(=O)C1C=C2C=CC=CC2OC1=O.
What is the InChIKey of N-(3-azidopropyl)-2-oxo-3,8a-dihydrochromene-3-carboxamide;[2-methyl-3-oxo-3-[[1-[3-[(2-oxo-3,8a-dihydrochromene-3-carbonyl)amino]propyl]triazol-4-yl]methoxy]-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate;prop-2-ynyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate;(2,2,5-trimethyl-1,3-dioxane-5-carbonyl) 2,2,5-trimethyl-1,3-dioxane-5-carboxylate?
The InChIKey is NPYDIGAPAMZILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50N4O13.C16H26O7.C13H14N4O3.C8H12O4/c1-33(2)50-20-36(6,21-51-33)31(45)48-18-35(5,19-49-32(46)37(7)22-52-34(3,4)53-23-37)30(44)47-17-25-16-41(40-39-25)14-10-13-38-28(42)26-15-24-11-8-9-12-27(24)54-29(26)43;1-13(2)19-7-15(5,8-20-13)11(17)23-12(18)16(6)9-21-14(3,4)22-10-16;14-17-16-7-3-6-15-12(18)10-8-9-4-1-2-5-11(9)20-13(10)19;1-3-4-12-7(11)8(2,5-9)6-10/h8-9,11-12,15-16,26-27H,10,13-14,17-23H2,1-7H3,(H,38,42);7-10H2,1-6H3;1-2,4-5,8,10-11H,3,6-7H2,(H,15,18);1,9-10H,4-6H2,2H3.
What are the key properties of N-(3-azidopropyl)-2-oxo-3,8a-dihydrochromene-3-carboxamide;[2-methyl-3-oxo-3-[[1-[3-[(2-oxo-3,8a-dihydrochromene-3-carbonyl)amino]propyl]triazol-4-yl]methoxy]-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate;prop-2-ynyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate;(2,2,5-trimethyl-1,3-dioxane-5-carbonyl) 2,2,5-trimethyl-1,3-dioxane-5-carboxylate?
N-(3-azidopropyl)-2-oxo-3,8a-dihydrochromene-3-carboxamide;[2-methyl-3-oxo-3-[[1-[3-[(2-oxo-3,8a-dihydrochromene-3-carbonyl)amino]propyl]triazol-4-yl]methoxy]-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate;prop-2-ynyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate;(2,2,5-trimethyl-1,3-dioxane-5-carbonyl) 2,2,5-trimethyl-1,3-dioxane-5-carboxylate has a molecular weight of 1535.66 g/mol, XLogP of 4.28, 25 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-azidopropyl)-2-oxo-3,8a-dihydrochromene-3-carboxamide;[2-methyl-3-oxo-3-[[1-[3-[(2-oxo-3,8a-dihydrochromene-3-carbonyl)amino]propyl]triazol-4-yl]methoxy]-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate;prop-2-ynyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate;(2,2,5-trimethyl-1,3-dioxane-5-carbonyl) 2,2,5-trimethyl-1,3-dioxane-5-carboxylate is sourced from PubChem (CID 159851085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).