calcium;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxy-N,N-di(propan-2-yl)hept-6-enamide;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid;2-[(4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]-N,N-di(propan-2-yl)acetamide;[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]methyl-triphenylphosphanium;2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]-N,N-di(propan-2-yl)acetamide;2-methylpropan-2-amine;bromide

C171H193BrCaF5N9O18P+ — CID 159050233

IUPACcalcium;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxy-N,N-di(propan-2-yl)hept-6-enamide;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid;2-[(4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]-N,N-di(propan-2-yl)acetamide;[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]methyl-triphenylphosphanium;2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]-N,N-di(propan-2-yl)acetamide;2-methylpropan-2-amine;bromide
SMILESCC(C)(C)N.CC(C)N(C(=O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1)C(C)C.CC(C)N(C(=O)C[C@H]1C[C@@H](/C=C/c2c(C3CC3)nc3ccccc3c2-c2ccc(F)cc2)OC(C)(C)O1)C(C)C.CC(C)N(C(=O)C[C@H]1C[C@@H](C=O)OC(C)(C)O1)C(C)C.Fc1ccc(-c2c(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)c(C3CC3)nc3ccccc23)cc1.O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.[Br-].[Ca+2]
InChIInChI=1S/C37H30FNP.C34H41FN2O3.C31H37FN2O3.2C25H24FNO4.C15H27NO4.C4H11N.BrH.Ca/c38-29-24-22-27(23-25-29)36-33-18-10-11-19-35(33)39-37(28-20-21-28)34(36)26-40(30-12-4-1-5-13-30,31-14-6-2-7-15-31)32-16-8-3-9-17-32;1-21(2)37(22(3)4)31(38)20-27-19-26(39-34(5,6)40-27)17-18-29-32(23-13-15-25(35)16-14-23)28-9-7-8-10-30(28)36-33(29)24-11-12-24;1-19(2)34(20(3)4)29(37)18-25(36)17-24(35)15-16-27-30(21-11-13-23(32)14-12-21)26-7-5-6-8-28(26)33-31(27)22-9-10-22;2*26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31;1-10(2)16(11(3)4)14(18)8-12-7-13(9-17)20-15(5,6)19-12;1-4(2,3)5;;/h1-19,22-25,28H,20-21,26H2;7-10,13-18,21-22,24,26-27H,11-12,19-20H2,1-6H3;5-8,11-16,19-20,22,24-25,35-36H,9-10,17-18H2,1-4H3;2*1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31);9-13H,7-8H2,1-6H3;5H2,1-3H3;1H;/q+1;;;;;;;;+2/p-2/b;18-17+;16-15+;2*12-11+;;;;/t;26-,27-;24-,25-;2*18-,19-;12-,13+;;;/m.11111.../s1
InChIKeyODOYHHXNCTUGQX-VAZDGHFSSA-L
MW2908.42 g/mol
LogP29.57
Rot. Bonds46

About calcium;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxy-N,N-di(propan-2-yl)hept-6-enamide;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid;2-[(4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]-N,N-di(propan-2-yl)acetamide;[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]methyl-triphenylphosphanium;2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]-N,N-di(propan-2-yl)acetamide;2-methylpropan-2-amine;bromide

calcium;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxy-N,N-di(propan-2-yl)hept-6-enamide;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid;2-[(4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]-N,N-di(propan-2-yl)acetamide;[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]methyl-triphenylphosphanium;2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]-N,N-di(propan-2-yl)acetamide;2-methylpropan-2-amine;bromide (PubChem CID 159050233) has the molecular formula C171H193BrCaF5N9O18P+ and a molecular weight of 2908.42 g/mol. Its IUPAC name is calcium;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxy-N,N-di(propan-2-yl)hept-6-enamide;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid;2-[(4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]-N,N-di(propan-2-yl)acetamide;[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]methyl-triphenylphosphanium;2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]-N,N-di(propan-2-yl)acetamide;2-methylpropan-2-amine;bromide.

Molecular Properties

Compound Namecalcium;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxy-N,N-di(propan-2-yl)hept-6-enamide;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid;2-[(4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]-N,N-di(propan-2-yl)acetamide;[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]methyl-triphenylphosphanium;2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]-N,N-di(propan-2-yl)acetamide;2-methylpropan-2-amine;bromide
PubChem CID159050233
Molecular FormulaC171H193BrCaF5N9O18P+
Molecular Weight2908.42 g/mol
Exact Mass2905.29
IUPAC Namecalcium;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxy-N,N-di(propan-2-yl)hept-6-enamide;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid;2-[(4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]-N,N-di(propan-2-yl)acetamide;[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]methyl-triphenylphosphanium;2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]-N,N-di(propan-2-yl)acetamide;2-methylpropan-2-amine;bromide
SMILESCC(C)(C)N.CC(C)N(C(=O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1)C(C)C.CC(C)N(C(=O)C[C@H]1C[C@@H](/C=C/c2c(C3CC3)nc3ccccc3c2-c2ccc(F)cc2)OC(C)(C)O1)C(C)C.CC(C)N(C(=O)C[C@H]1C[C@@H](C=O)OC(C)(C)O1)C(C)C.Fc1ccc(-c2c(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)c(C3CC3)nc3ccccc23)cc1.O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.[Br-].[Ca+2]
InChIInChI=1S/C37H30FNP.C34H41FN2O3.C31H37FN2O3.2C25H24FNO4.C15H27NO4.C4H11N.BrH.Ca/c38-29-24-22-27(23-25-29)36-33-18-10-11-19-35(33)39-37(28-20-21-28)34(36)26-40(30-12-4-1-5-13-30,31-14-6-2-7-15-31)32-16-8-3-9-17-32;1-21(2)37(22(3)4)31(38)20-27-19-26(39-34(5,6)40-27)17-18-29-32(23-13-15-25(35)16-14-23)28-9-7-8-10-30(28)36-33(29)24-11-12-24;1-19(2)34(20(3)4)29(37)18-25(36)17-24(35)15-16-27-30(21-11-13-23(32)14-12-21)26-7-5-6-8-28(26)33-31(27)22-9-10-22;2*26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31;1-10(2)16(11(3)4)14(18)8-12-7-13(9-17)20-15(5,6)19-12;1-4(2,3)5;;/h1-19,22-25,28H,20-21,26H2;7-10,13-18,21-22,24,26-27H,11-12,19-20H2,1-6H3;5-8,11-16,19-20,22,24-25,35-36H,9-10,17-18H2,1-4H3;2*1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31);9-13H,7-8H2,1-6H3;5H2,1-3H3;1H;/q+1;;;;;;;;+2/p-2/b;18-17+;16-15+;2*12-11+;;;;/t;26-,27-;24-,25-;2*18-,19-;12-,13+;;;/m.11111.../s1
InChIKeyODOYHHXNCTUGQX-VAZDGHFSSA-L
XLogP29.57
TPSA404.20 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds46
Heavy Atoms206
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002908.42
LogP ≤ 529.57
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze calcium;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxy-N,N-di(propan-2-yl)hept-6-enamide;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid;2-[(4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]-N,N-di(propan-2-yl)acetamide;[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]methyl-triphenylphosphanium;2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]-N,N-di(propan-2-yl)acetamide;2-methylpropan-2-amine;bromide with MolForge

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Related Compounds

bis(2-amino-2-(hydroxymethyl)propane-1,3-diol);(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 158092858
2-[(4R,6S)-6-[(Z)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
CID 67778120
calcium;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate;(E,3S,5S)-1-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]hept-1-ene-3,5-diol
CID 159019647
calcium;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate;bis((E,3S,5S)-1-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]hept-1-ene-3,5-diol)
CID 158223348
calcium;(E,3R,5R)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid;hydride
CID 173005876
(Z,3S,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 100942119
(E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 6366718
tert-butyl 2-[(4S,6R)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 94047505
benzylazanium;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate
CID 11214694
ethyl (Z,3S,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate
CID 97041538
N-butyl-2-[(4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide
CID 24825872
N-butyl-2-[(4R,6S)-6-[2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide
CID 91011919

Frequently Asked Questions

What is the IUPAC name of calcium;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxy-N,N-di(propan-2-yl)hept-6-enamide;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid;2-[(4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]-N,N-di(propan-2-yl)acetamide;[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]methyl-triphenylphosphanium;2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]-N,N-di(propan-2-yl)acetamide;2-methylpropan-2-amine;bromide?
The IUPAC name of calcium;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxy-N,N-di(propan-2-yl)hept-6-enamide;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid;2-[(4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]-N,N-di(propan-2-yl)acetamide;[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]methyl-triphenylphosphanium;2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]-N,N-di(propan-2-yl)acetamide;2-methylpropan-2-amine;bromide (CID 159050233) is calcium;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxy-N,N-di(propan-2-yl)hept-6-enamide;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid;2-[(4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]-N,N-di(propan-2-yl)acetamide;[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]methyl-triphenylphosphanium;2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]-N,N-di(propan-2-yl)acetamide;2-methylpropan-2-amine;bromide.
What is the SMILES notation for calcium;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxy-N,N-di(propan-2-yl)hept-6-enamide;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid;2-[(4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]-N,N-di(propan-2-yl)acetamide;[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]methyl-triphenylphosphanium;2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]-N,N-di(propan-2-yl)acetamide;2-methylpropan-2-amine;bromide?
The canonical SMILES for calcium;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxy-N,N-di(propan-2-yl)hept-6-enamide;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid;2-[(4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]-N,N-di(propan-2-yl)acetamide;[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]methyl-triphenylphosphanium;2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]-N,N-di(propan-2-yl)acetamide;2-methylpropan-2-amine;bromide is CC(C)(C)N.CC(C)N(C(=O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1)C(C)C.CC(C)N(C(=O)C[C@H]1C[C@@H](/C=C/c2c(C3CC3)nc3ccccc3c2-c2ccc(F)cc2)OC(C)(C)O1)C(C)C.CC(C)N(C(=O)C[C@H]1C[C@@H](C=O)OC(C)(C)O1)C(C)C.Fc1ccc(-c2c(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)c(C3CC3)nc3ccccc23)cc1.O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.[Br-].[Ca+2].
What is the InChIKey of calcium;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxy-N,N-di(propan-2-yl)hept-6-enamide;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid;2-[(4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]-N,N-di(propan-2-yl)acetamide;[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]methyl-triphenylphosphanium;2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]-N,N-di(propan-2-yl)acetamide;2-methylpropan-2-amine;bromide?
The InChIKey is ODOYHHXNCTUGQX-VAZDGHFSSA-L. The full InChI is InChI=1S/C37H30FNP.C34H41FN2O3.C31H37FN2O3.2C25H24FNO4.C15H27NO4.C4H11N.BrH.Ca/c38-29-24-22-27(23-25-29)36-33-18-10-11-19-35(33)39-37(28-20-21-28)34(36)26-40(30-12-4-1-5-13-30,31-14-6-2-7-15-31)32-16-8-3-9-17-32;1-21(2)37(22(3)4)31(38)20-27-19-26(39-34(5,6)40-27)17-18-29-32(23-13-15-25(35)16-14-23)28-9-7-8-10-30(28)36-33(29)24-11-12-24;1-19(2)34(20(3)4)29(37)18-25(36)17-24(35)15-16-27-30(21-11-13-23(32)14-12-21)26-7-5-6-8-28(26)33-31(27)22-9-10-22;2*26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31;1-10(2)16(11(3)4)14(18)8-12-7-13(9-17)20-15(5,6)19-12;1-4(2,3)5;;/h1-19,22-25,28H,20-21,26H2;7-10,13-18,21-22,24,26-27H,11-12,19-20H2,1-6H3;5-8,11-16,19-20,22,24-25,35-36H,9-10,17-18H2,1-4H3;2*1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31);9-13H,7-8H2,1-6H3;5H2,1-3H3;1H;/q+1;;;;;;;;+2/p-2/b;18-17+;16-15+;2*12-11+;;;;/t;26-,27-;24-,25-;2*18-,19-;12-,13+;;;/m.11111.../s1.
What are the key properties of calcium;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxy-N,N-di(propan-2-yl)hept-6-enamide;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid;2-[(4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]-N,N-di(propan-2-yl)acetamide;[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]methyl-triphenylphosphanium;2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]-N,N-di(propan-2-yl)acetamide;2-methylpropan-2-amine;bromide?
calcium;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxy-N,N-di(propan-2-yl)hept-6-enamide;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid;2-[(4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]-N,N-di(propan-2-yl)acetamide;[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]methyl-triphenylphosphanium;2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]-N,N-di(propan-2-yl)acetamide;2-methylpropan-2-amine;bromide has a molecular weight of 2908.42 g/mol, XLogP of 29.57, 46 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxy-N,N-di(propan-2-yl)hept-6-enamide;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate;(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid;2-[(4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]-N,N-di(propan-2-yl)acetamide;[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]methyl-triphenylphosphanium;2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]-N,N-di(propan-2-yl)acetamide;2-methylpropan-2-amine;bromide is sourced from PubChem (CID 159050233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).