tert-butyl N-(6-aminohex-3-ynyl)carbamate;tert-butyl N-[6-[[1-[(3-chlorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]hex-3-ynyl]carbamate;1-[(3-chlorophenyl)methyl]-N-[7-(4-methoxypyrimidin-2-yl)hept-3-ynyl]-2-oxopyridine-3-carboxamide;1,6-diazidohex-3-yne;hex-3-yne-1,6-diamine;hex-3-yne-1,6-diol

C78H103Cl2N17O11 — CID 158251380

IUPACtert-butyl N-(6-aminohex-3-ynyl)carbamate;tert-butyl N-[6-[[1-[(3-chlorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]hex-3-ynyl]carbamate;1-[(3-chlorophenyl)methyl]-N-[7-(4-methoxypyrimidin-2-yl)hept-3-ynyl]-2-oxopyridine-3-carboxamide;1,6-diazidohex-3-yne;hex-3-yne-1,6-diamine;hex-3-yne-1,6-diol
SMILESCC(C)(C)OC(=O)NCCC#CCCN.CC(C)(C)OC(=O)NCCC#CCCNC(=O)c1cccn(Cc2cccc(Cl)c2)c1=O.COc1ccnc(CCCC#CCCNC(=O)c2cccn(Cc3cccc(Cl)c3)c2=O)n1.NCCC#CCCN.OCCC#CCCO.[N-]=[N+]=NCCC#CCCN=[N+]=[N-]
InChIInChI=1S/C25H25ClN4O3.C24H28ClN3O4.C11H20N2O2.C6H8N6.C6H12N2.C6H10O2/c1-33-23-13-15-27-22(29-23)12-5-3-2-4-6-14-28-24(31)21-11-8-16-30(25(21)32)18-19-9-7-10-20(26)17-19;1-24(2,3)32-23(31)27-14-7-5-4-6-13-26-21(29)20-12-9-15-28(22(20)30)17-18-10-8-11-19(25)16-18;1-11(2,3)15-10(14)13-9-7-5-4-6-8-12;7-11-9-5-3-1-2-4-6-10-12-8;2*7-5-3-1-2-4-6-8/h7-11,13,15-17H,3,5-6,12,14,18H2,1H3,(H,28,31);8-12,15-16H,6-7,13-14,17H2,1-3H3,(H,26,29)(H,27,31);6-9,12H2,1-3H3,(H,13,14);3-6H2;3-8H2;7-8H,3-6H2
InChIKeyGGTHQKAAQRCYLR-UHFFFAOYSA-N
MW1525.70 g/mol
LogP10.17
Rot. Bonds27

About tert-butyl N-(6-aminohex-3-ynyl)carbamate;tert-butyl N-[6-[[1-[(3-chlorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]hex-3-ynyl]carbamate;1-[(3-chlorophenyl)methyl]-N-[7-(4-methoxypyrimidin-2-yl)hept-3-ynyl]-2-oxopyridine-3-carboxamide;1,6-diazidohex-3-yne;hex-3-yne-1,6-diamine;hex-3-yne-1,6-diol

tert-butyl N-(6-aminohex-3-ynyl)carbamate;tert-butyl N-[6-[[1-[(3-chlorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]hex-3-ynyl]carbamate;1-[(3-chlorophenyl)methyl]-N-[7-(4-methoxypyrimidin-2-yl)hept-3-ynyl]-2-oxopyridine-3-carboxamide;1,6-diazidohex-3-yne;hex-3-yne-1,6-diamine;hex-3-yne-1,6-diol (PubChem CID 158251380) has the molecular formula C78H103Cl2N17O11 and a molecular weight of 1525.70 g/mol. Its IUPAC name is tert-butyl N-(6-aminohex-3-ynyl)carbamate;tert-butyl N-[6-[[1-[(3-chlorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]hex-3-ynyl]carbamate;1-[(3-chlorophenyl)methyl]-N-[7-(4-methoxypyrimidin-2-yl)hept-3-ynyl]-2-oxopyridine-3-carboxamide;1,6-diazidohex-3-yne;hex-3-yne-1,6-diamine;hex-3-yne-1,6-diol.

Molecular Properties

Compound Nametert-butyl N-(6-aminohex-3-ynyl)carbamate;tert-butyl N-[6-[[1-[(3-chlorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]hex-3-ynyl]carbamate;1-[(3-chlorophenyl)methyl]-N-[7-(4-methoxypyrimidin-2-yl)hept-3-ynyl]-2-oxopyridine-3-carboxamide;1,6-diazidohex-3-yne;hex-3-yne-1,6-diamine;hex-3-yne-1,6-diol
PubChem CID158251380
Molecular FormulaC78H103Cl2N17O11
Molecular Weight1525.70 g/mol
Exact Mass1523.74
IUPAC Nametert-butyl N-(6-aminohex-3-ynyl)carbamate;tert-butyl N-[6-[[1-[(3-chlorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]hex-3-ynyl]carbamate;1-[(3-chlorophenyl)methyl]-N-[7-(4-methoxypyrimidin-2-yl)hept-3-ynyl]-2-oxopyridine-3-carboxamide;1,6-diazidohex-3-yne;hex-3-yne-1,6-diamine;hex-3-yne-1,6-diol
SMILESCC(C)(C)OC(=O)NCCC#CCCN.CC(C)(C)OC(=O)NCCC#CCCNC(=O)c1cccn(Cc2cccc(Cl)c2)c1=O.COc1ccnc(CCCC#CCCNC(=O)c2cccn(Cc3cccc(Cl)c3)c2=O)n1.NCCC#CCCN.OCCC#CCCO.[N-]=[N+]=NCCC#CCCN=[N+]=[N-]
InChIInChI=1S/C25H25ClN4O3.C24H28ClN3O4.C11H20N2O2.C6H8N6.C6H12N2.C6H10O2/c1-33-23-13-15-27-22(29-23)12-5-3-2-4-6-14-28-24(31)21-11-8-16-30(25(21)32)18-19-9-7-10-20(26)17-19;1-24(2,3)32-23(31)27-14-7-5-4-6-13-26-21(29)20-12-9-15-28(22(20)30)17-18-10-8-11-19(25)16-18;1-11(2,3)15-10(14)13-9-7-5-4-6-8-12;7-11-9-5-3-1-2-4-6-10-12-8;2*7-5-3-1-2-4-6-8/h7-11,13,15-17H,3,5-6,12,14,18H2,1H3,(H,28,31);8-12,15-16H,6-7,13-14,17H2,1-3H3,(H,26,29)(H,27,31);6-9,12H2,1-3H3,(H,13,14);3-6H2;3-8H2;7-8H,3-6H2
InChIKeyGGTHQKAAQRCYLR-UHFFFAOYSA-N
XLogP10.17
TPSA429.91 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds27
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001525.70
LogP ≤ 510.17
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze tert-butyl N-(6-aminohex-3-ynyl)carbamate;tert-butyl N-[6-[[1-[(3-chlorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]hex-3-ynyl]carbamate;1-[(3-chlorophenyl)methyl]-N-[7-(4-methoxypyrimidin-2-yl)hept-3-ynyl]-2-oxopyridine-3-carboxamide;1,6-diazidohex-3-yne;hex-3-yne-1,6-diamine;hex-3-yne-1,6-diol with MolForge

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Related Compounds

tert-butyl N-[5-[[1-[(3-chlorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]pentyl]carbamate
CID 59362456
1-[(3-chlorophenyl)methyl]-N-[5-[(4-methoxypyrimidin-2-yl)amino]pentyl]-2-oxopyridine-3-carboxamide
CID 59362459
N-[6-[(4-methoxypyrimidin-2-yl)amino]hex-3-ynyl]-5-methyl-1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carboxamide
CID 123912404
1-[(3,4-difluorophenyl)methyl]-3-[8-(4-methoxypyrimidin-2-yl)octanoyl]pyridin-2-one
CID 159743186
5-chloro-1-[(3-chlorophenyl)methyl]-N-[6-[(4-ethylpyrimidin-2-yl)amino]hex-3-ynyl]-2-oxopyridine-3-carboxamide
CID 134185437
N-(3-hydroxypropyl)-1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carboxamide
CID 110907215
N-(4-acetamidophenyl)-1-[(3-chlorophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 7599167
N-(3-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-2-oxopyridine-3-carboxamide
CID 110382923
1-[(3-chlorophenyl)methyl]-N-(3,4-dichlorophenyl)-2-oxopyridine-3-carboxamide
CID 8670922
1-[(3-methylphenyl)methyl]-2-oxo-N-[3-(2,2,2-trifluoroethoxy)propyl]pyridine-3-carboxamide
CID 86845813
1-[(3-chlorophenyl)methyl]-N-[(Z)-(3-methoxyphenyl)methylideneamino]-2-oxopyridine-3-carboxamide
CID 110524342
N-(1,3-benzothiazol-2-yl)-1-[(3-chlorophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 7599139

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-aminohex-3-ynyl)carbamate;tert-butyl N-[6-[[1-[(3-chlorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]hex-3-ynyl]carbamate;1-[(3-chlorophenyl)methyl]-N-[7-(4-methoxypyrimidin-2-yl)hept-3-ynyl]-2-oxopyridine-3-carboxamide;1,6-diazidohex-3-yne;hex-3-yne-1,6-diamine;hex-3-yne-1,6-diol?
The IUPAC name of tert-butyl N-(6-aminohex-3-ynyl)carbamate;tert-butyl N-[6-[[1-[(3-chlorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]hex-3-ynyl]carbamate;1-[(3-chlorophenyl)methyl]-N-[7-(4-methoxypyrimidin-2-yl)hept-3-ynyl]-2-oxopyridine-3-carboxamide;1,6-diazidohex-3-yne;hex-3-yne-1,6-diamine;hex-3-yne-1,6-diol (CID 158251380) is tert-butyl N-(6-aminohex-3-ynyl)carbamate;tert-butyl N-[6-[[1-[(3-chlorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]hex-3-ynyl]carbamate;1-[(3-chlorophenyl)methyl]-N-[7-(4-methoxypyrimidin-2-yl)hept-3-ynyl]-2-oxopyridine-3-carboxamide;1,6-diazidohex-3-yne;hex-3-yne-1,6-diamine;hex-3-yne-1,6-diol.
What is the SMILES notation for tert-butyl N-(6-aminohex-3-ynyl)carbamate;tert-butyl N-[6-[[1-[(3-chlorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]hex-3-ynyl]carbamate;1-[(3-chlorophenyl)methyl]-N-[7-(4-methoxypyrimidin-2-yl)hept-3-ynyl]-2-oxopyridine-3-carboxamide;1,6-diazidohex-3-yne;hex-3-yne-1,6-diamine;hex-3-yne-1,6-diol?
The canonical SMILES for tert-butyl N-(6-aminohex-3-ynyl)carbamate;tert-butyl N-[6-[[1-[(3-chlorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]hex-3-ynyl]carbamate;1-[(3-chlorophenyl)methyl]-N-[7-(4-methoxypyrimidin-2-yl)hept-3-ynyl]-2-oxopyridine-3-carboxamide;1,6-diazidohex-3-yne;hex-3-yne-1,6-diamine;hex-3-yne-1,6-diol is CC(C)(C)OC(=O)NCCC#CCCN.CC(C)(C)OC(=O)NCCC#CCCNC(=O)c1cccn(Cc2cccc(Cl)c2)c1=O.COc1ccnc(CCCC#CCCNC(=O)c2cccn(Cc3cccc(Cl)c3)c2=O)n1.NCCC#CCCN.OCCC#CCCO.[N-]=[N+]=NCCC#CCCN=[N+]=[N-].
What is the InChIKey of tert-butyl N-(6-aminohex-3-ynyl)carbamate;tert-butyl N-[6-[[1-[(3-chlorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]hex-3-ynyl]carbamate;1-[(3-chlorophenyl)methyl]-N-[7-(4-methoxypyrimidin-2-yl)hept-3-ynyl]-2-oxopyridine-3-carboxamide;1,6-diazidohex-3-yne;hex-3-yne-1,6-diamine;hex-3-yne-1,6-diol?
The InChIKey is GGTHQKAAQRCYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O3.C24H28ClN3O4.C11H20N2O2.C6H8N6.C6H12N2.C6H10O2/c1-33-23-13-15-27-22(29-23)12-5-3-2-4-6-14-28-24(31)21-11-8-16-30(25(21)32)18-19-9-7-10-20(26)17-19;1-24(2,3)32-23(31)27-14-7-5-4-6-13-26-21(29)20-12-9-15-28(22(20)30)17-18-10-8-11-19(25)16-18;1-11(2,3)15-10(14)13-9-7-5-4-6-8-12;7-11-9-5-3-1-2-4-6-10-12-8;2*7-5-3-1-2-4-6-8/h7-11,13,15-17H,3,5-6,12,14,18H2,1H3,(H,28,31);8-12,15-16H,6-7,13-14,17H2,1-3H3,(H,26,29)(H,27,31);6-9,12H2,1-3H3,(H,13,14);3-6H2;3-8H2;7-8H,3-6H2.
What are the key properties of tert-butyl N-(6-aminohex-3-ynyl)carbamate;tert-butyl N-[6-[[1-[(3-chlorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]hex-3-ynyl]carbamate;1-[(3-chlorophenyl)methyl]-N-[7-(4-methoxypyrimidin-2-yl)hept-3-ynyl]-2-oxopyridine-3-carboxamide;1,6-diazidohex-3-yne;hex-3-yne-1,6-diamine;hex-3-yne-1,6-diol?
tert-butyl N-(6-aminohex-3-ynyl)carbamate;tert-butyl N-[6-[[1-[(3-chlorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]hex-3-ynyl]carbamate;1-[(3-chlorophenyl)methyl]-N-[7-(4-methoxypyrimidin-2-yl)hept-3-ynyl]-2-oxopyridine-3-carboxamide;1,6-diazidohex-3-yne;hex-3-yne-1,6-diamine;hex-3-yne-1,6-diol has a molecular weight of 1525.70 g/mol, XLogP of 10.17, 27 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-aminohex-3-ynyl)carbamate;tert-butyl N-[6-[[1-[(3-chlorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]hex-3-ynyl]carbamate;1-[(3-chlorophenyl)methyl]-N-[7-(4-methoxypyrimidin-2-yl)hept-3-ynyl]-2-oxopyridine-3-carboxamide;1,6-diazidohex-3-yne;hex-3-yne-1,6-diamine;hex-3-yne-1,6-diol is sourced from PubChem (CID 158251380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).