lithium;alumane;tert-butyl 4-formylpiperidine-1-carboxylate;tert-butyl 4-[(Z)-1-hydroxy-3-quinolin-3-ylprop-2-enyl]piperidine-1-carboxylate;tert-butyl 4-(1-hydroxy-3-quinolin-3-ylprop-2-ynyl)piperidine-1-carboxylate;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;tert-butyl 4-[(E)-5-methoxy-5-oxo-3-quinolin-3-ylpent-1-enyl]piperidine-1-carboxylate;tert-butyl 4-(5-methoxy-5-oxo-3-quinolin-3-ylpentyl)piperidine-1-carboxylate;dichloromethane;ethoxyethane;3-ethynylquinoline;hydride;methyl 3-chloro-3-oxopropanoate;1-O-methyl 3-O-[(Z)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-quinolin-3-ylprop-2-enyl] propanedioate;methyl 5-piperidin-4-yl-3-quinolin-3-ylpentanoate;3-(1,4,5,6-tetrahydropyrimidin-2-ylmethyl)benzoic acid

C196H263AlCl3LiN18O35 — CID 159612841

IUPAClithium;alumane;tert-butyl 4-formylpiperidine-1-carboxylate;tert-butyl 4-[(Z)-1-hydroxy-3-quinolin-3-ylprop-2-enyl]piperidine-1-carboxylate;tert-butyl 4-(1-hydroxy-3-quinolin-3-ylprop-2-ynyl)piperidine-1-carboxylate;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;tert-butyl 4-[(E)-5-methoxy-5-oxo-3-quinolin-3-ylpent-1-enyl]piperidine-1-carboxylate;tert-butyl 4-(5-methoxy-5-oxo-3-quinolin-3-ylpentyl)piperidine-1-carboxylate;dichloromethane;ethoxyethane;3-ethynylquinoline;hydride;methyl 3-chloro-3-oxopropanoate;1-O-methyl 3-O-[(Z)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-quinolin-3-ylprop-2-enyl] propanedioate;methyl 5-piperidin-4-yl-3-quinolin-3-ylpentanoate;3-(1,4,5,6-tetrahydropyrimidin-2-ylmethyl)benzoic acid
SMILESC#Cc1cnc2ccccc2c1.CC(C)(C)OC(=O)N1CCC(C(O)/C=C\c2cnc3ccccc3c2)CC1.CC(C)(C)OC(=O)N1CCC(C(O)C#Cc2cnc3ccccc3c2)CC1.CC(C)(C)OC(=O)N1CCC(C=O)CC1.CCOCC.COC(=O)CC(/C=C/C1CCN(C(=O)OC(C)(C)C)CC1)c1cnc2ccccc2c1.COC(=O)CC(=O)Cl.COC(=O)CC(=O)OC(/C=C\c1cnc2ccccc2c1)C1CCN(C(=O)OC(C)(C)C)CC1.COC(=O)CC(CCC1CCN(C(=O)OC(C)(C)C)CC1)c1cnc2ccccc2c1.COC(=O)CC(CCC1CCNCC1)c1cnc2ccccc2c1.CON(C)C(=O)C1CCN(C(=O)OC(C)(C)C)CC1.ClCCl.O=C(O)c1cccc(CC2=NCCCN2)c1.[AlH3].[H-].[Li+]
InChIInChI=1S/C26H32N2O6.C25H34N2O4.C25H32N2O4.C22H28N2O3.C22H26N2O3.C20H26N2O2.C13H24N2O4.C12H14N2O2.C11H19NO3.C11H7N.C4H5ClO3.C4H10O.CH2Cl2.Al.Li.4H/c1-26(2,3)34-25(31)28-13-11-19(12-14-28)22(33-24(30)16-23(29)32-4)10-9-18-15-20-7-5-6-8-21(20)27-17-18;2*1-25(2,3)31-24(29)27-13-11-18(12-14-27)9-10-19(16-23(28)30-4)21-15-20-7-5-6-8-22(20)26-17-21;2*1-22(2,3)27-21(26)24-12-10-17(11-13-24)20(25)9-8-16-14-18-6-4-5-7-19(18)23-15-16;1-24-20(23)13-16(7-6-15-8-10-21-11-9-15)18-12-17-4-2-3-5-19(17)22-14-18;1-13(2,3)19-12(17)15-8-6-10(7-9-15)11(16)14(4)18-5;15-12(16)10-4-1-3-9(7-10)8-11-13-5-2-6-14-11;1-11(2,3)15-10(14)12-6-4-9(8-13)5-7-12;1-2-9-7-10-5-3-4-6-11(10)12-8-9;1-8-4(7)2-3(5)6;1-3-5-4-2;2-1-3;;;;;;/h5-10,15,17,19,22H,11-14,16H2,1-4H3;5-8,15,17-19H,9-14,16H2,1-4H3;5-10,15,17-19H,11-14,16H2,1-4H3;4-9,14-15,17,20,25H,10-13H2,1-3H3;4-7,14-15,17,20,25H,10-13H2,1-3H3;2-5,12,14-16,21H,6-11,13H2,1H3;10H,6-9H2,1-5H3;1,3-4,7H,2,5-6,8H2,(H,13,14)(H,15,16);8-9H,4-7H2,1-3H3;1,3-8H;2H2,1H3;3-4H2,1-2H3;1H2;;;;;;/q;;;;;;;;;;;;;;+1;;;;-1/b10-9-;;10-9+;9-8-;;;;;;;;;;;;;;;
InChIKeyNAHZPSWYVJOYCM-NENXGVAKSA-N
MW3571.63 g/mol
LogP32.01
Rot. Bonds37

About lithium;alumane;tert-butyl 4-formylpiperidine-1-carboxylate;tert-butyl 4-[(Z)-1-hydroxy-3-quinolin-3-ylprop-2-enyl]piperidine-1-carboxylate;tert-butyl 4-(1-hydroxy-3-quinolin-3-ylprop-2-ynyl)piperidine-1-carboxylate;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;tert-butyl 4-[(E)-5-methoxy-5-oxo-3-quinolin-3-ylpent-1-enyl]piperidine-1-carboxylate;tert-butyl 4-(5-methoxy-5-oxo-3-quinolin-3-ylpentyl)piperidine-1-carboxylate;dichloromethane;ethoxyethane;3-ethynylquinoline;hydride;methyl 3-chloro-3-oxopropanoate;1-O-methyl 3-O-[(Z)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-quinolin-3-ylprop-2-enyl] propanedioate;methyl 5-piperidin-4-yl-3-quinolin-3-ylpentanoate;3-(1,4,5,6-tetrahydropyrimidin-2-ylmethyl)benzoic acid

lithium;alumane;tert-butyl 4-formylpiperidine-1-carboxylate;tert-butyl 4-[(Z)-1-hydroxy-3-quinolin-3-ylprop-2-enyl]piperidine-1-carboxylate;tert-butyl 4-(1-hydroxy-3-quinolin-3-ylprop-2-ynyl)piperidine-1-carboxylate;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;tert-butyl 4-[(E)-5-methoxy-5-oxo-3-quinolin-3-ylpent-1-enyl]piperidine-1-carboxylate;tert-butyl 4-(5-methoxy-5-oxo-3-quinolin-3-ylpentyl)piperidine-1-carboxylate;dichloromethane;ethoxyethane;3-ethynylquinoline;hydride;methyl 3-chloro-3-oxopropanoate;1-O-methyl 3-O-[(Z)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-quinolin-3-ylprop-2-enyl] propanedioate;methyl 5-piperidin-4-yl-3-quinolin-3-ylpentanoate;3-(1,4,5,6-tetrahydropyrimidin-2-ylmethyl)benzoic acid (PubChem CID 159612841) has the molecular formula C196H263AlCl3LiN18O35 and a molecular weight of 3571.63 g/mol. Its IUPAC name is lithium;alumane;tert-butyl 4-formylpiperidine-1-carboxylate;tert-butyl 4-[(Z)-1-hydroxy-3-quinolin-3-ylprop-2-enyl]piperidine-1-carboxylate;tert-butyl 4-(1-hydroxy-3-quinolin-3-ylprop-2-ynyl)piperidine-1-carboxylate;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;tert-butyl 4-[(E)-5-methoxy-5-oxo-3-quinolin-3-ylpent-1-enyl]piperidine-1-carboxylate;tert-butyl 4-(5-methoxy-5-oxo-3-quinolin-3-ylpentyl)piperidine-1-carboxylate;dichloromethane;ethoxyethane;3-ethynylquinoline;hydride;methyl 3-chloro-3-oxopropanoate;1-O-methyl 3-O-[(Z)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-quinolin-3-ylprop-2-enyl] propanedioate;methyl 5-piperidin-4-yl-3-quinolin-3-ylpentanoate;3-(1,4,5,6-tetrahydropyrimidin-2-ylmethyl)benzoic acid.

Molecular Properties

Compound Namelithium;alumane;tert-butyl 4-formylpiperidine-1-carboxylate;tert-butyl 4-[(Z)-1-hydroxy-3-quinolin-3-ylprop-2-enyl]piperidine-1-carboxylate;tert-butyl 4-(1-hydroxy-3-quinolin-3-ylprop-2-ynyl)piperidine-1-carboxylate;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;tert-butyl 4-[(E)-5-methoxy-5-oxo-3-quinolin-3-ylpent-1-enyl]piperidine-1-carboxylate;tert-butyl 4-(5-methoxy-5-oxo-3-quinolin-3-ylpentyl)piperidine-1-carboxylate;dichloromethane;ethoxyethane;3-ethynylquinoline;hydride;methyl 3-chloro-3-oxopropanoate;1-O-methyl 3-O-[(Z)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-quinolin-3-ylprop-2-enyl] propanedioate;methyl 5-piperidin-4-yl-3-quinolin-3-ylpentanoate;3-(1,4,5,6-tetrahydropyrimidin-2-ylmethyl)benzoic acid
PubChem CID159612841
Molecular FormulaC196H263AlCl3LiN18O35
Molecular Weight3571.63 g/mol
Exact Mass3567.84
IUPAC Namelithium;alumane;tert-butyl 4-formylpiperidine-1-carboxylate;tert-butyl 4-[(Z)-1-hydroxy-3-quinolin-3-ylprop-2-enyl]piperidine-1-carboxylate;tert-butyl 4-(1-hydroxy-3-quinolin-3-ylprop-2-ynyl)piperidine-1-carboxylate;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;tert-butyl 4-[(E)-5-methoxy-5-oxo-3-quinolin-3-ylpent-1-enyl]piperidine-1-carboxylate;tert-butyl 4-(5-methoxy-5-oxo-3-quinolin-3-ylpentyl)piperidine-1-carboxylate;dichloromethane;ethoxyethane;3-ethynylquinoline;hydride;methyl 3-chloro-3-oxopropanoate;1-O-methyl 3-O-[(Z)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-quinolin-3-ylprop-2-enyl] propanedioate;methyl 5-piperidin-4-yl-3-quinolin-3-ylpentanoate;3-(1,4,5,6-tetrahydropyrimidin-2-ylmethyl)benzoic acid
SMILESC#Cc1cnc2ccccc2c1.CC(C)(C)OC(=O)N1CCC(C(O)/C=C\c2cnc3ccccc3c2)CC1.CC(C)(C)OC(=O)N1CCC(C(O)C#Cc2cnc3ccccc3c2)CC1.CC(C)(C)OC(=O)N1CCC(C=O)CC1.CCOCC.COC(=O)CC(/C=C/C1CCN(C(=O)OC(C)(C)C)CC1)c1cnc2ccccc2c1.COC(=O)CC(=O)Cl.COC(=O)CC(=O)OC(/C=C\c1cnc2ccccc2c1)C1CCN(C(=O)OC(C)(C)C)CC1.COC(=O)CC(CCC1CCN(C(=O)OC(C)(C)C)CC1)c1cnc2ccccc2c1.COC(=O)CC(CCC1CCNCC1)c1cnc2ccccc2c1.CON(C)C(=O)C1CCN(C(=O)OC(C)(C)C)CC1.ClCCl.O=C(O)c1cccc(CC2=NCCCN2)c1.[AlH3].[H-].[Li+]
InChIInChI=1S/C26H32N2O6.C25H34N2O4.C25H32N2O4.C22H28N2O3.C22H26N2O3.C20H26N2O2.C13H24N2O4.C12H14N2O2.C11H19NO3.C11H7N.C4H5ClO3.C4H10O.CH2Cl2.Al.Li.4H/c1-26(2,3)34-25(31)28-13-11-19(12-14-28)22(33-24(30)16-23(29)32-4)10-9-18-15-20-7-5-6-8-21(20)27-17-18;2*1-25(2,3)31-24(29)27-13-11-18(12-14-27)9-10-19(16-23(28)30-4)21-15-20-7-5-6-8-22(20)26-17-21;2*1-22(2,3)27-21(26)24-12-10-17(11-13-24)20(25)9-8-16-14-18-6-4-5-7-19(18)23-15-16;1-24-20(23)13-16(7-6-15-8-10-21-11-9-15)18-12-17-4-2-3-5-19(17)22-14-18;1-13(2,3)19-12(17)15-8-6-10(7-9-15)11(16)14(4)18-5;15-12(16)10-4-1-3-9(7-10)8-11-13-5-2-6-14-11;1-11(2,3)15-10(14)12-6-4-9(8-13)5-7-12;1-2-9-7-10-5-3-4-6-11(10)12-8-9;1-8-4(7)2-3(5)6;1-3-5-4-2;2-1-3;;;;;;/h5-10,15,17,19,22H,11-14,16H2,1-4H3;5-8,15,17-19H,9-14,16H2,1-4H3;5-10,15,17-19H,11-14,16H2,1-4H3;4-9,14-15,17,20,25H,10-13H2,1-3H3;4-7,14-15,17,20,25H,10-13H2,1-3H3;2-5,12,14-16,21H,6-11,13H2,1H3;10H,6-9H2,1-5H3;1,3-4,7H,2,5-6,8H2,(H,13,14)(H,15,16);8-9H,4-7H2,1-3H3;1,3-8H;2H2,1H3;3-4H2,1-2H3;1H2;;;;;;/q;;;;;;;;;;;;;;+1;;;;-1/b10-9-;;10-9+;9-8-;;;;;;;;;;;;;;;
InChIKeyNAHZPSWYVJOYCM-NENXGVAKSA-N
XLogP32.01
TPSA641.90 Ų
H-Bond Donors5
H-Bond Acceptors44
Rotatable Bonds37
Heavy Atoms254
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003571.63
LogP ≤ 532.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

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

Analyze lithium;alumane;tert-butyl 4-formylpiperidine-1-carboxylate;tert-butyl 4-[(Z)-1-hydroxy-3-quinolin-3-ylprop-2-enyl]piperidine-1-carboxylate;tert-butyl 4-(1-hydroxy-3-quinolin-3-ylprop-2-ynyl)piperidine-1-carboxylate;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;tert-butyl 4-[(E)-5-methoxy-5-oxo-3-quinolin-3-ylpent-1-enyl]piperidine-1-carboxylate;tert-butyl 4-(5-methoxy-5-oxo-3-quinolin-3-ylpentyl)piperidine-1-carboxylate;dichloromethane;ethoxyethane;3-ethynylquinoline;hydride;methyl 3-chloro-3-oxopropanoate;1-O-methyl 3-O-[(Z)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-quinolin-3-ylprop-2-enyl] propanedioate;methyl 5-piperidin-4-yl-3-quinolin-3-ylpentanoate;3-(1,4,5,6-tetrahydropyrimidin-2-ylmethyl)benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

Tert-butyl 4-(5-methoxy-5-oxo-3-quinolin-3-ylpentyl)piperidine-1-carboxylate;dichloromethane;methyl 5-piperidin-4-yl-3-quinolin-3-ylpentanoate;methyl 3-quinolin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoate;3-quinolin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoic acid;3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoic acid;2,2,2-trifluoroacetaldehyde
CID 158076676
Tert-butyl 4-(5-methoxy-5-oxo-3-quinolin-3-ylpentyl)piperidine-1-carboxylate;dichloromethane;methyl 5-piperidin-4-yl-3-quinolin-3-ylpentanoate;methyl 3-quinolin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoate;3-quinolin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoic acid;3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoic acid
CID 157293123
tert-butyl 4-formylpiperidine-1-carboxylate;tert-butyl 4-[(Z)-1-hydroxy-3-quinolin-3-ylprop-2-enyl]piperidine-1-carboxylate;tert-butyl 4-(1-hydroxy-3-quinolin-3-ylprop-2-ynyl)piperidine-1-carboxylate;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;tert-butyl 4-[(E)-5-methoxy-5-oxo-3-quinolin-3-ylpent-1-enyl]piperidine-1-carboxylate;ethoxyethane;3-ethynylquinoline;methyl 3-chloro-3-oxopropanoate;1-O-methyl 3-O-[(Z)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-quinolin-3-ylprop-2-enyl] propanedioate
CID 157623241
lithium;alumane;tert-butyl 4-formylpiperidine-1-carboxylate;tert-butyl 4-[(Z)-1-hydroxy-3-quinolin-3-ylprop-2-enyl]piperidine-1-carboxylate;tert-butyl 4-(1-hydroxy-3-quinolin-3-ylprop-2-ynyl)piperidine-1-carboxylate;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;tert-butyl 4-[(E)-5-methoxy-5-oxo-3-quinolin-3-ylpent-1-enyl]piperidine-1-carboxylate;tert-butyl 4-(5-methoxy-5-oxo-3-quinolin-3-ylpentyl)piperidine-1-carboxylate;dichloromethane;ethoxyethane;3-ethynylquinoline;hydride;methyl 3-chloro-3-oxopropanoate;1-O-methyl 3-O-[(Z)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-quinolin-3-ylprop-2-enyl] propanedioate;methyl 5-piperidin-4-yl-3-quinolin-3-ylpentanoate;methyl 3-quinolin-3-yl-5-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]piperidin-4-yl]pentanoate;3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoic acid
CID 160130891

Frequently Asked Questions

What is the IUPAC name of lithium;alumane;tert-butyl 4-formylpiperidine-1-carboxylate;tert-butyl 4-[(Z)-1-hydroxy-3-quinolin-3-ylprop-2-enyl]piperidine-1-carboxylate;tert-butyl 4-(1-hydroxy-3-quinolin-3-ylprop-2-ynyl)piperidine-1-carboxylate;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;tert-butyl 4-[(E)-5-methoxy-5-oxo-3-quinolin-3-ylpent-1-enyl]piperidine-1-carboxylate;tert-butyl 4-(5-methoxy-5-oxo-3-quinolin-3-ylpentyl)piperidine-1-carboxylate;dichloromethane;ethoxyethane;3-ethynylquinoline;hydride;methyl 3-chloro-3-oxopropanoate;1-O-methyl 3-O-[(Z)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-quinolin-3-ylprop-2-enyl] propanedioate;methyl 5-piperidin-4-yl-3-quinolin-3-ylpentanoate;3-(1,4,5,6-tetrahydropyrimidin-2-ylmethyl)benzoic acid?
The IUPAC name of lithium;alumane;tert-butyl 4-formylpiperidine-1-carboxylate;tert-butyl 4-[(Z)-1-hydroxy-3-quinolin-3-ylprop-2-enyl]piperidine-1-carboxylate;tert-butyl 4-(1-hydroxy-3-quinolin-3-ylprop-2-ynyl)piperidine-1-carboxylate;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;tert-butyl 4-[(E)-5-methoxy-5-oxo-3-quinolin-3-ylpent-1-enyl]piperidine-1-carboxylate;tert-butyl 4-(5-methoxy-5-oxo-3-quinolin-3-ylpentyl)piperidine-1-carboxylate;dichloromethane;ethoxyethane;3-ethynylquinoline;hydride;methyl 3-chloro-3-oxopropanoate;1-O-methyl 3-O-[(Z)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-quinolin-3-ylprop-2-enyl] propanedioate;methyl 5-piperidin-4-yl-3-quinolin-3-ylpentanoate;3-(1,4,5,6-tetrahydropyrimidin-2-ylmethyl)benzoic acid (CID 159612841) is lithium;alumane;tert-butyl 4-formylpiperidine-1-carboxylate;tert-butyl 4-[(Z)-1-hydroxy-3-quinolin-3-ylprop-2-enyl]piperidine-1-carboxylate;tert-butyl 4-(1-hydroxy-3-quinolin-3-ylprop-2-ynyl)piperidine-1-carboxylate;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;tert-butyl 4-[(E)-5-methoxy-5-oxo-3-quinolin-3-ylpent-1-enyl]piperidine-1-carboxylate;tert-butyl 4-(5-methoxy-5-oxo-3-quinolin-3-ylpentyl)piperidine-1-carboxylate;dichloromethane;ethoxyethane;3-ethynylquinoline;hydride;methyl 3-chloro-3-oxopropanoate;1-O-methyl 3-O-[(Z)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-quinolin-3-ylprop-2-enyl] propanedioate;methyl 5-piperidin-4-yl-3-quinolin-3-ylpentanoate;3-(1,4,5,6-tetrahydropyrimidin-2-ylmethyl)benzoic acid.
What is the SMILES notation for lithium;alumane;tert-butyl 4-formylpiperidine-1-carboxylate;tert-butyl 4-[(Z)-1-hydroxy-3-quinolin-3-ylprop-2-enyl]piperidine-1-carboxylate;tert-butyl 4-(1-hydroxy-3-quinolin-3-ylprop-2-ynyl)piperidine-1-carboxylate;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;tert-butyl 4-[(E)-5-methoxy-5-oxo-3-quinolin-3-ylpent-1-enyl]piperidine-1-carboxylate;tert-butyl 4-(5-methoxy-5-oxo-3-quinolin-3-ylpentyl)piperidine-1-carboxylate;dichloromethane;ethoxyethane;3-ethynylquinoline;hydride;methyl 3-chloro-3-oxopropanoate;1-O-methyl 3-O-[(Z)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-quinolin-3-ylprop-2-enyl] propanedioate;methyl 5-piperidin-4-yl-3-quinolin-3-ylpentanoate;3-(1,4,5,6-tetrahydropyrimidin-2-ylmethyl)benzoic acid?
The canonical SMILES for lithium;alumane;tert-butyl 4-formylpiperidine-1-carboxylate;tert-butyl 4-[(Z)-1-hydroxy-3-quinolin-3-ylprop-2-enyl]piperidine-1-carboxylate;tert-butyl 4-(1-hydroxy-3-quinolin-3-ylprop-2-ynyl)piperidine-1-carboxylate;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;tert-butyl 4-[(E)-5-methoxy-5-oxo-3-quinolin-3-ylpent-1-enyl]piperidine-1-carboxylate;tert-butyl 4-(5-methoxy-5-oxo-3-quinolin-3-ylpentyl)piperidine-1-carboxylate;dichloromethane;ethoxyethane;3-ethynylquinoline;hydride;methyl 3-chloro-3-oxopropanoate;1-O-methyl 3-O-[(Z)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-quinolin-3-ylprop-2-enyl] propanedioate;methyl 5-piperidin-4-yl-3-quinolin-3-ylpentanoate;3-(1,4,5,6-tetrahydropyrimidin-2-ylmethyl)benzoic acid is C#Cc1cnc2ccccc2c1.CC(C)(C)OC(=O)N1CCC(C(O)/C=C\c2cnc3ccccc3c2)CC1.CC(C)(C)OC(=O)N1CCC(C(O)C#Cc2cnc3ccccc3c2)CC1.CC(C)(C)OC(=O)N1CCC(C=O)CC1.CCOCC.COC(=O)CC(/C=C/C1CCN(C(=O)OC(C)(C)C)CC1)c1cnc2ccccc2c1.COC(=O)CC(=O)Cl.COC(=O)CC(=O)OC(/C=C\c1cnc2ccccc2c1)C1CCN(C(=O)OC(C)(C)C)CC1.COC(=O)CC(CCC1CCN(C(=O)OC(C)(C)C)CC1)c1cnc2ccccc2c1.COC(=O)CC(CCC1CCNCC1)c1cnc2ccccc2c1.CON(C)C(=O)C1CCN(C(=O)OC(C)(C)C)CC1.ClCCl.O=C(O)c1cccc(CC2=NCCCN2)c1.[AlH3].[H-].[Li+].
What is the InChIKey of lithium;alumane;tert-butyl 4-formylpiperidine-1-carboxylate;tert-butyl 4-[(Z)-1-hydroxy-3-quinolin-3-ylprop-2-enyl]piperidine-1-carboxylate;tert-butyl 4-(1-hydroxy-3-quinolin-3-ylprop-2-ynyl)piperidine-1-carboxylate;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;tert-butyl 4-[(E)-5-methoxy-5-oxo-3-quinolin-3-ylpent-1-enyl]piperidine-1-carboxylate;tert-butyl 4-(5-methoxy-5-oxo-3-quinolin-3-ylpentyl)piperidine-1-carboxylate;dichloromethane;ethoxyethane;3-ethynylquinoline;hydride;methyl 3-chloro-3-oxopropanoate;1-O-methyl 3-O-[(Z)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-quinolin-3-ylprop-2-enyl] propanedioate;methyl 5-piperidin-4-yl-3-quinolin-3-ylpentanoate;3-(1,4,5,6-tetrahydropyrimidin-2-ylmethyl)benzoic acid?
The InChIKey is NAHZPSWYVJOYCM-NENXGVAKSA-N. The full InChI is InChI=1S/C26H32N2O6.C25H34N2O4.C25H32N2O4.C22H28N2O3.C22H26N2O3.C20H26N2O2.C13H24N2O4.C12H14N2O2.C11H19NO3.C11H7N.C4H5ClO3.C4H10O.CH2Cl2.Al.Li.4H/c1-26(2,3)34-25(31)28-13-11-19(12-14-28)22(33-24(30)16-23(29)32-4)10-9-18-15-20-7-5-6-8-21(20)27-17-18;2*1-25(2,3)31-24(29)27-13-11-18(12-14-27)9-10-19(16-23(28)30-4)21-15-20-7-5-6-8-22(20)26-17-21;2*1-22(2,3)27-21(26)24-12-10-17(11-13-24)20(25)9-8-16-14-18-6-4-5-7-19(18)23-15-16;1-24-20(23)13-16(7-6-15-8-10-21-11-9-15)18-12-17-4-2-3-5-19(17)22-14-18;1-13(2,3)19-12(17)15-8-6-10(7-9-15)11(16)14(4)18-5;15-12(16)10-4-1-3-9(7-10)8-11-13-5-2-6-14-11;1-11(2,3)15-10(14)12-6-4-9(8-13)5-7-12;1-2-9-7-10-5-3-4-6-11(10)12-8-9;1-8-4(7)2-3(5)6;1-3-5-4-2;2-1-3;;;;;;/h5-10,15,17,19,22H,11-14,16H2,1-4H3;5-8,15,17-19H,9-14,16H2,1-4H3;5-10,15,17-19H,11-14,16H2,1-4H3;4-9,14-15,17,20,25H,10-13H2,1-3H3;4-7,14-15,17,20,25H,10-13H2,1-3H3;2-5,12,14-16,21H,6-11,13H2,1H3;10H,6-9H2,1-5H3;1,3-4,7H,2,5-6,8H2,(H,13,14)(H,15,16);8-9H,4-7H2,1-3H3;1,3-8H;2H2,1H3;3-4H2,1-2H3;1H2;;;;;;/q;;;;;;;;;;;;;;+1;;;;-1/b10-9-;;10-9+;9-8-;;;;;;;;;;;;;;;.
What are the key properties of lithium;alumane;tert-butyl 4-formylpiperidine-1-carboxylate;tert-butyl 4-[(Z)-1-hydroxy-3-quinolin-3-ylprop-2-enyl]piperidine-1-carboxylate;tert-butyl 4-(1-hydroxy-3-quinolin-3-ylprop-2-ynyl)piperidine-1-carboxylate;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;tert-butyl 4-[(E)-5-methoxy-5-oxo-3-quinolin-3-ylpent-1-enyl]piperidine-1-carboxylate;tert-butyl 4-(5-methoxy-5-oxo-3-quinolin-3-ylpentyl)piperidine-1-carboxylate;dichloromethane;ethoxyethane;3-ethynylquinoline;hydride;methyl 3-chloro-3-oxopropanoate;1-O-methyl 3-O-[(Z)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-quinolin-3-ylprop-2-enyl] propanedioate;methyl 5-piperidin-4-yl-3-quinolin-3-ylpentanoate;3-(1,4,5,6-tetrahydropyrimidin-2-ylmethyl)benzoic acid?
lithium;alumane;tert-butyl 4-formylpiperidine-1-carboxylate;tert-butyl 4-[(Z)-1-hydroxy-3-quinolin-3-ylprop-2-enyl]piperidine-1-carboxylate;tert-butyl 4-(1-hydroxy-3-quinolin-3-ylprop-2-ynyl)piperidine-1-carboxylate;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;tert-butyl 4-[(E)-5-methoxy-5-oxo-3-quinolin-3-ylpent-1-enyl]piperidine-1-carboxylate;tert-butyl 4-(5-methoxy-5-oxo-3-quinolin-3-ylpentyl)piperidine-1-carboxylate;dichloromethane;ethoxyethane;3-ethynylquinoline;hydride;methyl 3-chloro-3-oxopropanoate;1-O-methyl 3-O-[(Z)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-quinolin-3-ylprop-2-enyl] propanedioate;methyl 5-piperidin-4-yl-3-quinolin-3-ylpentanoate;3-(1,4,5,6-tetrahydropyrimidin-2-ylmethyl)benzoic acid has a molecular weight of 3571.63 g/mol, XLogP of 32.01, 37 rotatable bonds, 5 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;alumane;tert-butyl 4-formylpiperidine-1-carboxylate;tert-butyl 4-[(Z)-1-hydroxy-3-quinolin-3-ylprop-2-enyl]piperidine-1-carboxylate;tert-butyl 4-(1-hydroxy-3-quinolin-3-ylprop-2-ynyl)piperidine-1-carboxylate;tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;tert-butyl 4-[(E)-5-methoxy-5-oxo-3-quinolin-3-ylpent-1-enyl]piperidine-1-carboxylate;tert-butyl 4-(5-methoxy-5-oxo-3-quinolin-3-ylpentyl)piperidine-1-carboxylate;dichloromethane;ethoxyethane;3-ethynylquinoline;hydride;methyl 3-chloro-3-oxopropanoate;1-O-methyl 3-O-[(Z)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-quinolin-3-ylprop-2-enyl] propanedioate;methyl 5-piperidin-4-yl-3-quinolin-3-ylpentanoate;3-(1,4,5,6-tetrahydropyrimidin-2-ylmethyl)benzoic acid is sourced from PubChem (CID 159612841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).