tert-butyl 3-(cyclopropanecarbonyl)-4-oxopiperidine-1-carboxylate;tert-butyl 3-cyclopropyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 4-pyrrolidin-1-yl-3,6-dihydro-2H-pyridine-1-carboxylate;cyclopropanecarbonyl chloride;3-cyclopropyl-5-[7-methyl-5-[(3S)-oxolan-3-yl]imidazo[5,1-f][1,2,4]triazin-4-yl]-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine;3-cyclopropyl-4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine;bis(N-ethyl-N-propan-2-ylpropan-2-amine);heptadeca-1,3,5,7,9,11,13,15-octayne;methane;7-methyl-5-[(3S)-oxolan-3-yl]-4-(1,2,4-triazol-1-yl)imidazo[5,1-f][1,2,4]triazine;nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne;octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecayne;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne;dihydrochloride

C207H177Cl3N22O14 — CID 158644744

IUPACtert-butyl 3-(cyclopropanecarbonyl)-4-oxopiperidine-1-carboxylate;tert-butyl 3-cyclopropyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 4-pyrrolidin-1-yl-3,6-dihydro-2H-pyridine-1-carboxylate;cyclopropanecarbonyl chloride;3-cyclopropyl-5-[7-methyl-5-[(3S)-oxolan-3-yl]imidazo[5,1-f][1,2,4]triazin-4-yl]-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine;3-cyclopropyl-4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine;bis(N-ethyl-N-propan-2-ylpropan-2-amine);heptadeca-1,3,5,7,9,11,13,15-octayne;methane;7-methyl-5-[(3S)-oxolan-3-yl]-4-(1,2,4-triazol-1-yl)imidazo[5,1-f][1,2,4]triazine;nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne;octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecayne;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne;dihydrochloride
SMILESC.C#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.C1Cc2noc(C3CC3)c2CN1.CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC(C)(C)OC(=O)N1CC=C(N2CCCC2)CC1.CC(C)(C)OC(=O)N1CCC(=O)C(C(=O)C2CC2)C1.CC(C)(C)OC(=O)N1CCc2noc(C3CC3)c2C1.CCN(C(C)C)C(C)C.CCN(C(C)C)C(C)C.Cc1nc([C@@H]2CCOC2)c2c(-n3cncn3)ncnn12.Cc1nc([C@@H]2CCOC2)c2c(N3CCc4noc(C5CC5)c4C3)ncnn12.Cl.Cl.O=C(Cl)C1CC1
InChIInChI=1S/C30H2.C29H4.C28H6.C19H22N6O2.C17H4.C14H20N2O3.C14H24N2O2.C14H21NO4.C12H13N7O.C9H12N2O.2C8H19N.C4H5ClO.CH4.2ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-11-22-16(13-5-7-26-9-13)17-19(20-10-21-25(11)17)24-6-4-15-14(8-24)18(27-23-15)12-2-3-12;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;1-14(2,3)18-13(17)16-7-6-11-10(8-16)12(19-15-11)9-4-5-9;1-14(2,3)18-13(17)16-10-6-12(7-11-16)15-8-4-5-9-15;1-14(2,3)19-13(18)15-7-6-11(16)10(8-15)12(17)9-4-5-9;1-8-17-10(9-2-3-20-4-9)11-12(14-6-16-19(8)11)18-7-13-5-15-18;1-2-6(1)9-7-5-10-4-3-8(7)11-12-9;2*1-6-9(7(2)3)8(4)5;5-4(6)3-1-2-3;;;/h1-2H;1H,2H3;1-2H3;10,12-13H,2-9H2,1H3;1H,2H3;9H,4-8H2,1-3H3;6H,4-5,7-11H2,1-3H3;9-10H,4-8H2,1-3H3;5-7,9H,2-4H2,1H3;6,10H,1-5H2;2*7-8H,6H2,1-5H3;3H,1-2H2;1H4;2*1H/t;;;13-;;;;;9-;;;;;;;/m...1....1......./s1
InChIKeyHYPYDFUHIZPDME-JGOIQKJYSA-N
MW3303.19 g/mol
LogP20.93
Rot. Bonds17

About tert-butyl 3-(cyclopropanecarbonyl)-4-oxopiperidine-1-carboxylate;tert-butyl 3-cyclopropyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 4-pyrrolidin-1-yl-3,6-dihydro-2H-pyridine-1-carboxylate;cyclopropanecarbonyl chloride;3-cyclopropyl-5-[7-methyl-5-[(3S)-oxolan-3-yl]imidazo[5,1-f][1,2,4]triazin-4-yl]-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine;3-cyclopropyl-4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine;bis(N-ethyl-N-propan-2-ylpropan-2-amine);heptadeca-1,3,5,7,9,11,13,15-octayne;methane;7-methyl-5-[(3S)-oxolan-3-yl]-4-(1,2,4-triazol-1-yl)imidazo[5,1-f][1,2,4]triazine;nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne;octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecayne;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne;dihydrochloride

tert-butyl 3-(cyclopropanecarbonyl)-4-oxopiperidine-1-carboxylate;tert-butyl 3-cyclopropyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 4-pyrrolidin-1-yl-3,6-dihydro-2H-pyridine-1-carboxylate;cyclopropanecarbonyl chloride;3-cyclopropyl-5-[7-methyl-5-[(3S)-oxolan-3-yl]imidazo[5,1-f][1,2,4]triazin-4-yl]-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine;3-cyclopropyl-4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine;bis(N-ethyl-N-propan-2-ylpropan-2-amine);heptadeca-1,3,5,7,9,11,13,15-octayne;methane;7-methyl-5-[(3S)-oxolan-3-yl]-4-(1,2,4-triazol-1-yl)imidazo[5,1-f][1,2,4]triazine;nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne;octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecayne;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne;dihydrochloride (PubChem CID 158644744) has the molecular formula C207H177Cl3N22O14 and a molecular weight of 3303.19 g/mol. Its IUPAC name is tert-butyl 3-(cyclopropanecarbonyl)-4-oxopiperidine-1-carboxylate;tert-butyl 3-cyclopropyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 4-pyrrolidin-1-yl-3,6-dihydro-2H-pyridine-1-carboxylate;cyclopropanecarbonyl chloride;3-cyclopropyl-5-[7-methyl-5-[(3S)-oxolan-3-yl]imidazo[5,1-f][1,2,4]triazin-4-yl]-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine;3-cyclopropyl-4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine;bis(N-ethyl-N-propan-2-ylpropan-2-amine);heptadeca-1,3,5,7,9,11,13,15-octayne;methane;7-methyl-5-[(3S)-oxolan-3-yl]-4-(1,2,4-triazol-1-yl)imidazo[5,1-f][1,2,4]triazine;nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne;octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecayne;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne;dihydrochloride.

Molecular Properties

Compound Nametert-butyl 3-(cyclopropanecarbonyl)-4-oxopiperidine-1-carboxylate;tert-butyl 3-cyclopropyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 4-pyrrolidin-1-yl-3,6-dihydro-2H-pyridine-1-carboxylate;cyclopropanecarbonyl chloride;3-cyclopropyl-5-[7-methyl-5-[(3S)-oxolan-3-yl]imidazo[5,1-f][1,2,4]triazin-4-yl]-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine;3-cyclopropyl-4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine;bis(N-ethyl-N-propan-2-ylpropan-2-amine);heptadeca-1,3,5,7,9,11,13,15-octayne;methane;7-methyl-5-[(3S)-oxolan-3-yl]-4-(1,2,4-triazol-1-yl)imidazo[5,1-f][1,2,4]triazine;nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne;octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecayne;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne;dihydrochloride
PubChem CID158644744
Molecular FormulaC207H177Cl3N22O14
Molecular Weight3303.19 g/mol
Exact Mass3299.29
IUPAC Nametert-butyl 3-(cyclopropanecarbonyl)-4-oxopiperidine-1-carboxylate;tert-butyl 3-cyclopropyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 4-pyrrolidin-1-yl-3,6-dihydro-2H-pyridine-1-carboxylate;cyclopropanecarbonyl chloride;3-cyclopropyl-5-[7-methyl-5-[(3S)-oxolan-3-yl]imidazo[5,1-f][1,2,4]triazin-4-yl]-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine;3-cyclopropyl-4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine;bis(N-ethyl-N-propan-2-ylpropan-2-amine);heptadeca-1,3,5,7,9,11,13,15-octayne;methane;7-methyl-5-[(3S)-oxolan-3-yl]-4-(1,2,4-triazol-1-yl)imidazo[5,1-f][1,2,4]triazine;nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne;octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecayne;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne;dihydrochloride
SMILESC.C#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.C1Cc2noc(C3CC3)c2CN1.CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC(C)(C)OC(=O)N1CC=C(N2CCCC2)CC1.CC(C)(C)OC(=O)N1CCC(=O)C(C(=O)C2CC2)C1.CC(C)(C)OC(=O)N1CCc2noc(C3CC3)c2C1.CCN(C(C)C)C(C)C.CCN(C(C)C)C(C)C.Cc1nc([C@@H]2CCOC2)c2c(-n3cncn3)ncnn12.Cc1nc([C@@H]2CCOC2)c2c(N3CCc4noc(C5CC5)c4C3)ncnn12.Cl.Cl.O=C(Cl)C1CC1
InChIInChI=1S/C30H2.C29H4.C28H6.C19H22N6O2.C17H4.C14H20N2O3.C14H24N2O2.C14H21NO4.C12H13N7O.C9H12N2O.2C8H19N.C4H5ClO.CH4.2ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-11-22-16(13-5-7-26-9-13)17-19(20-10-21-25(11)17)24-6-4-15-14(8-24)18(27-23-15)12-2-3-12;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;1-14(2,3)18-13(17)16-7-6-11-10(8-16)12(19-15-11)9-4-5-9;1-14(2,3)18-13(17)16-10-6-12(7-11-16)15-8-4-5-9-15;1-14(2,3)19-13(18)15-7-6-11(16)10(8-15)12(17)9-4-5-9;1-8-17-10(9-2-3-20-4-9)11-12(14-6-16-19(8)11)18-7-13-5-15-18;1-2-6(1)9-7-5-10-4-3-8(7)11-12-9;2*1-6-9(7(2)3)8(4)5;5-4(6)3-1-2-3;;;/h1-2H;1H,2H3;1-2H3;10,12-13H,2-9H2,1H3;1H,2H3;9H,4-8H2,1-3H3;6H,4-5,7-11H2,1-3H3;9-10H,4-8H2,1-3H3;5-7,9H,2-4H2,1H3;6,10H,1-5H2;2*7-8H,6H2,1-5H3;3H,1-2H2;1H4;2*1H/t;;;13-;;;;;9-;;;;;;;/m...1....1......./s1
InChIKeyHYPYDFUHIZPDME-JGOIQKJYSA-N
XLogP20.93
TPSA378.24 Ų
H-Bond Donors1
H-Bond Acceptors33
Rotatable Bonds17
Heavy Atoms246
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003303.19
LogP ≤ 520.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl 3-(cyclopropanecarbonyl)-4-oxopiperidine-1-carboxylate;tert-butyl 3-cyclopropyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 4-pyrrolidin-1-yl-3,6-dihydro-2H-pyridine-1-carboxylate;cyclopropanecarbonyl chloride;3-cyclopropyl-5-[7-methyl-5-[(3S)-oxolan-3-yl]imidazo[5,1-f][1,2,4]triazin-4-yl]-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine;3-cyclopropyl-4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine;bis(N-ethyl-N-propan-2-ylpropan-2-amine);heptadeca-1,3,5,7,9,11,13,15-octayne;methane;7-methyl-5-[(3S)-oxolan-3-yl]-4-(1,2,4-triazol-1-yl)imidazo[5,1-f][1,2,4]triazine;nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne;octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecayne;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne;dihydrochloride with MolForge

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Related Compounds

4-(2-cyclopropyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-7-methyl-5-[(3R)-oxolan-3-yl]imidazo[5,1-f][1,2,4]triazine
CID 91799392
tert-butyl 3-(cyclobutanecarbonyl)-4-oxopiperidine-1-carboxylate
CID 121435468
6-methoxy-2-[7-methyl-5-[(3S)-oxolan-3-yl]imidazo[5,1-f][1,2,4]triazin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 91799424
tert-butyl 4-[6-(oxolan-3-yl)pyrimidin-4-yl]-1,4-diazepane-1-carboxylate
CID 126849871
tert-butyl 4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 142599627
tert-butyl 8-(azetidin-1-yl)-10-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate;tert-butyl 8-chloro-10-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate;1-O-tert-butyl 4-O-ethyl 3-methyl-5-oxoazepane-1,4-dicarboxylate;1-O-tert-butyl 4-O-ethyl 5-oxoazepane-1,4-dicarboxylate;1-O-tert-butyl 5-O-ethyl 4-oxo-3,7-dihydro-2H-azepine-1,5-dicarboxylate;tert-butyl 10-methyl-8-oxo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-12-carboxylate;8-chloro-10-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene
CID 157440842
tert-butyl 4-oxo-3-[2-(oxolan-2-yl)ethyl]piperidine-1-carboxylate
CID 114451455
tert-butyl (3R)-3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate
CID 90397256
tert-butyl 3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate
CID 118472590
tert-butyl 3-[1-(7-morpholin-4-yl-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)imidazol-4-yl]piperidine-1-carboxylate
CID 168921768
tert-butyl 3-(2,2-difluoroethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 138671816
tert-butyl 3-[5-(3-methyl-1,2-oxazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]piperidine-1-carboxylate
CID 110219988

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(cyclopropanecarbonyl)-4-oxopiperidine-1-carboxylate;tert-butyl 3-cyclopropyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 4-pyrrolidin-1-yl-3,6-dihydro-2H-pyridine-1-carboxylate;cyclopropanecarbonyl chloride;3-cyclopropyl-5-[7-methyl-5-[(3S)-oxolan-3-yl]imidazo[5,1-f][1,2,4]triazin-4-yl]-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine;3-cyclopropyl-4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine;bis(N-ethyl-N-propan-2-ylpropan-2-amine);heptadeca-1,3,5,7,9,11,13,15-octayne;methane;7-methyl-5-[(3S)-oxolan-3-yl]-4-(1,2,4-triazol-1-yl)imidazo[5,1-f][1,2,4]triazine;nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne;octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecayne;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne;dihydrochloride?
The IUPAC name of tert-butyl 3-(cyclopropanecarbonyl)-4-oxopiperidine-1-carboxylate;tert-butyl 3-cyclopropyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 4-pyrrolidin-1-yl-3,6-dihydro-2H-pyridine-1-carboxylate;cyclopropanecarbonyl chloride;3-cyclopropyl-5-[7-methyl-5-[(3S)-oxolan-3-yl]imidazo[5,1-f][1,2,4]triazin-4-yl]-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine;3-cyclopropyl-4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine;bis(N-ethyl-N-propan-2-ylpropan-2-amine);heptadeca-1,3,5,7,9,11,13,15-octayne;methane;7-methyl-5-[(3S)-oxolan-3-yl]-4-(1,2,4-triazol-1-yl)imidazo[5,1-f][1,2,4]triazine;nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne;octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecayne;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne;dihydrochloride (CID 158644744) is tert-butyl 3-(cyclopropanecarbonyl)-4-oxopiperidine-1-carboxylate;tert-butyl 3-cyclopropyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 4-pyrrolidin-1-yl-3,6-dihydro-2H-pyridine-1-carboxylate;cyclopropanecarbonyl chloride;3-cyclopropyl-5-[7-methyl-5-[(3S)-oxolan-3-yl]imidazo[5,1-f][1,2,4]triazin-4-yl]-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine;3-cyclopropyl-4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine;bis(N-ethyl-N-propan-2-ylpropan-2-amine);heptadeca-1,3,5,7,9,11,13,15-octayne;methane;7-methyl-5-[(3S)-oxolan-3-yl]-4-(1,2,4-triazol-1-yl)imidazo[5,1-f][1,2,4]triazine;nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne;octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecayne;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne;dihydrochloride.
What is the SMILES notation for tert-butyl 3-(cyclopropanecarbonyl)-4-oxopiperidine-1-carboxylate;tert-butyl 3-cyclopropyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 4-pyrrolidin-1-yl-3,6-dihydro-2H-pyridine-1-carboxylate;cyclopropanecarbonyl chloride;3-cyclopropyl-5-[7-methyl-5-[(3S)-oxolan-3-yl]imidazo[5,1-f][1,2,4]triazin-4-yl]-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine;3-cyclopropyl-4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine;bis(N-ethyl-N-propan-2-ylpropan-2-amine);heptadeca-1,3,5,7,9,11,13,15-octayne;methane;7-methyl-5-[(3S)-oxolan-3-yl]-4-(1,2,4-triazol-1-yl)imidazo[5,1-f][1,2,4]triazine;nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne;octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecayne;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne;dihydrochloride?
The canonical SMILES for tert-butyl 3-(cyclopropanecarbonyl)-4-oxopiperidine-1-carboxylate;tert-butyl 3-cyclopropyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 4-pyrrolidin-1-yl-3,6-dihydro-2H-pyridine-1-carboxylate;cyclopropanecarbonyl chloride;3-cyclopropyl-5-[7-methyl-5-[(3S)-oxolan-3-yl]imidazo[5,1-f][1,2,4]triazin-4-yl]-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine;3-cyclopropyl-4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine;bis(N-ethyl-N-propan-2-ylpropan-2-amine);heptadeca-1,3,5,7,9,11,13,15-octayne;methane;7-methyl-5-[(3S)-oxolan-3-yl]-4-(1,2,4-triazol-1-yl)imidazo[5,1-f][1,2,4]triazine;nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne;octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecayne;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne;dihydrochloride is C.C#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.C1Cc2noc(C3CC3)c2CN1.CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC(C)(C)OC(=O)N1CC=C(N2CCCC2)CC1.CC(C)(C)OC(=O)N1CCC(=O)C(C(=O)C2CC2)C1.CC(C)(C)OC(=O)N1CCc2noc(C3CC3)c2C1.CCN(C(C)C)C(C)C.CCN(C(C)C)C(C)C.Cc1nc([C@@H]2CCOC2)c2c(-n3cncn3)ncnn12.Cc1nc([C@@H]2CCOC2)c2c(N3CCc4noc(C5CC5)c4C3)ncnn12.Cl.Cl.O=C(Cl)C1CC1.
What is the InChIKey of tert-butyl 3-(cyclopropanecarbonyl)-4-oxopiperidine-1-carboxylate;tert-butyl 3-cyclopropyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 4-pyrrolidin-1-yl-3,6-dihydro-2H-pyridine-1-carboxylate;cyclopropanecarbonyl chloride;3-cyclopropyl-5-[7-methyl-5-[(3S)-oxolan-3-yl]imidazo[5,1-f][1,2,4]triazin-4-yl]-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine;3-cyclopropyl-4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine;bis(N-ethyl-N-propan-2-ylpropan-2-amine);heptadeca-1,3,5,7,9,11,13,15-octayne;methane;7-methyl-5-[(3S)-oxolan-3-yl]-4-(1,2,4-triazol-1-yl)imidazo[5,1-f][1,2,4]triazine;nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne;octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecayne;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne;dihydrochloride?
The InChIKey is HYPYDFUHIZPDME-JGOIQKJYSA-N. The full InChI is InChI=1S/C30H2.C29H4.C28H6.C19H22N6O2.C17H4.C14H20N2O3.C14H24N2O2.C14H21NO4.C12H13N7O.C9H12N2O.2C8H19N.C4H5ClO.CH4.2ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-11-22-16(13-5-7-26-9-13)17-19(20-10-21-25(11)17)24-6-4-15-14(8-24)18(27-23-15)12-2-3-12;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;1-14(2,3)18-13(17)16-7-6-11-10(8-16)12(19-15-11)9-4-5-9;1-14(2,3)18-13(17)16-10-6-12(7-11-16)15-8-4-5-9-15;1-14(2,3)19-13(18)15-7-6-11(16)10(8-15)12(17)9-4-5-9;1-8-17-10(9-2-3-20-4-9)11-12(14-6-16-19(8)11)18-7-13-5-15-18;1-2-6(1)9-7-5-10-4-3-8(7)11-12-9;2*1-6-9(7(2)3)8(4)5;5-4(6)3-1-2-3;;;/h1-2H;1H,2H3;1-2H3;10,12-13H,2-9H2,1H3;1H,2H3;9H,4-8H2,1-3H3;6H,4-5,7-11H2,1-3H3;9-10H,4-8H2,1-3H3;5-7,9H,2-4H2,1H3;6,10H,1-5H2;2*7-8H,6H2,1-5H3;3H,1-2H2;1H4;2*1H/t;;;13-;;;;;9-;;;;;;;/m...1....1......./s1.
What are the key properties of tert-butyl 3-(cyclopropanecarbonyl)-4-oxopiperidine-1-carboxylate;tert-butyl 3-cyclopropyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 4-pyrrolidin-1-yl-3,6-dihydro-2H-pyridine-1-carboxylate;cyclopropanecarbonyl chloride;3-cyclopropyl-5-[7-methyl-5-[(3S)-oxolan-3-yl]imidazo[5,1-f][1,2,4]triazin-4-yl]-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine;3-cyclopropyl-4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine;bis(N-ethyl-N-propan-2-ylpropan-2-amine);heptadeca-1,3,5,7,9,11,13,15-octayne;methane;7-methyl-5-[(3S)-oxolan-3-yl]-4-(1,2,4-triazol-1-yl)imidazo[5,1-f][1,2,4]triazine;nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne;octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecayne;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne;dihydrochloride?
tert-butyl 3-(cyclopropanecarbonyl)-4-oxopiperidine-1-carboxylate;tert-butyl 3-cyclopropyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 4-pyrrolidin-1-yl-3,6-dihydro-2H-pyridine-1-carboxylate;cyclopropanecarbonyl chloride;3-cyclopropyl-5-[7-methyl-5-[(3S)-oxolan-3-yl]imidazo[5,1-f][1,2,4]triazin-4-yl]-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine;3-cyclopropyl-4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine;bis(N-ethyl-N-propan-2-ylpropan-2-amine);heptadeca-1,3,5,7,9,11,13,15-octayne;methane;7-methyl-5-[(3S)-oxolan-3-yl]-4-(1,2,4-triazol-1-yl)imidazo[5,1-f][1,2,4]triazine;nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne;octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecayne;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne;dihydrochloride has a molecular weight of 3303.19 g/mol, XLogP of 20.93, 17 rotatable bonds, 1 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(cyclopropanecarbonyl)-4-oxopiperidine-1-carboxylate;tert-butyl 3-cyclopropyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 4-pyrrolidin-1-yl-3,6-dihydro-2H-pyridine-1-carboxylate;cyclopropanecarbonyl chloride;3-cyclopropyl-5-[7-methyl-5-[(3S)-oxolan-3-yl]imidazo[5,1-f][1,2,4]triazin-4-yl]-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine;3-cyclopropyl-4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine;bis(N-ethyl-N-propan-2-ylpropan-2-amine);heptadeca-1,3,5,7,9,11,13,15-octayne;methane;7-methyl-5-[(3S)-oxolan-3-yl]-4-(1,2,4-triazol-1-yl)imidazo[5,1-f][1,2,4]triazine;nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne;octacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecayne;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne;dihydrochloride is sourced from PubChem (CID 158644744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).