(E)-3-cyclopropyl-2-isocyano-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;(Z)-4-(dimethylamino)-2-fluoro-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one;1-[3-[(dimethylamino)methyl]-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;1-(3,3-dimethyl-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-[3-(fluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;1-(3-fluoro-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-(3-hydroxy-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;2-methylidene-1-(4-propan-2-ylpiperazin-1-yl)pentan-1-one;methyl 1-propan-2-yl-4-prop-2-enoylpiperazine-2-carboxylate;1-(5-propan-2-yl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)prop-2-en-1-one;4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxamide;1-propan-2-yl-4-prop-2-enoylpiperazine-2-carboxylic acid;4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxylic acid;1-propan-2-yl-4-prop-2-enoylpiperazin-2-one;2-(1-propan-2-yl-4-prop-2-enoylpiperazin-2-yl)acetic acid

C176H303F3N34O27 — CID 158536884

IUPAC(E)-3-cyclopropyl-2-isocyano-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;(Z)-4-(dimethylamino)-2-fluoro-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one;1-[3-[(dimethylamino)methyl]-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;1-(3,3-dimethyl-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-[3-(fluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;1-(3-fluoro-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-(3-hydroxy-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;2-methylidene-1-(4-propan-2-ylpiperazin-1-yl)pentan-1-one;methyl 1-propan-2-yl-4-prop-2-enoylpiperazine-2-carboxylate;1-(5-propan-2-yl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)prop-2-en-1-one;4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxamide;1-propan-2-yl-4-prop-2-enoylpiperazine-2-carboxylic acid;4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxylic acid;1-propan-2-yl-4-prop-2-enoylpiperazin-2-one;2-(1-propan-2-yl-4-prop-2-enoylpiperazin-2-yl)acetic acid
SMILESC=C(CCC)C(=O)N1CCN(C(C)C)CC1.C=CC(=O)N1CCN(C(C)C)C(=O)C1.C=CC(=O)N1CCN(C(C)C)C(C(=O)O)C1.C=CC(=O)N1CCN(C(C)C)C(C(=O)OC)C1.C=CC(=O)N1CCN(C(C)C)C(C)(C)C1.C=CC(=O)N1CCN(C(C)C)C(CC(=O)O)C1.C=CC(=O)N1CCN(C(C)C)C(CF)C1.C=CC(=O)N1CCN(C(C)C)C(CN(C)C)C1.C=CC(=O)N1CCN(C(C)C)C(F)C1.C=CC(=O)N1CCN(C(C)C)C(O)C1.C=CC(=O)N1CCN(C(C)C)C2(COC2)C1.C=CC(=O)N1CCN(C(C)C)CC1C(=O)O.C=CC(=O)N1CCN(C(C)C)CC1C(N)=O.CC(C)N1CCN(C(=O)/C(F)=C/CN(C)C)CC1C.[C-]#[N+]/C(=C/C1CC1)C(=O)N1CCN(C(C)C)CC1
InChIInChI=1S/C14H26FN3O.C14H21N3O.C13H25N3O.C13H24N2O.2C12H20N2O3.C12H20N2O2.C12H22N2O.C11H19FN2O.C11H19N3O2.2C11H18N2O3.C10H17FN2O.C10H18N2O2.C10H16N2O2/c1-11(2)18-9-8-17(10-12(18)3)14(19)13(15)6-7-16(4)5;1-11(2)16-6-8-17(9-7-16)14(18)13(15-3)10-12-4-5-12;1-6-13(17)15-7-8-16(11(2)3)12(10-15)9-14(4)5;1-5-6-12(4)13(16)15-9-7-14(8-10-15)11(2)3;1-5-11(15)13-6-7-14(9(2)3)10(8-13)12(16)17-4;1-4-11(15)13-5-6-14(9(2)3)10(8-13)7-12(16)17;1-4-11(15)13-5-6-14(10(2)3)12(7-13)8-16-9-12;1-6-11(15)13-7-8-14(10(2)3)12(4,5)9-13;1-4-11(15)13-5-6-14(9(2)3)10(7-12)8-13;1-4-10(15)14-6-5-13(8(2)3)7-9(14)11(12)16;1-4-10(14)12-5-6-13(8(2)3)9(7-12)11(15)16;1-4-10(14)13-6-5-12(8(2)3)7-9(13)11(15)16;1-4-10(14)12-5-6-13(8(2)3)9(11)7-12;2*1-4-9(13)11-5-6-12(8(2)3)10(14)7-11/h6,11-12H,7-10H2,1-5H3;10-12H,4-9H2,1-2H3;6,11-12H,1,7-10H2,2-5H3;11H,4-10H2,1-3H3;5,9-10H,1,6-8H2,2-4H3;4,9-10H,1,5-8H2,2-3H3,(H,16,17);4,10H,1,5-9H2,2-3H3;6,10H,1,7-9H2,2-5H3;4,9-10H,1,5-8H2,2-3H3;4,8-9H,1,5-7H2,2-3H3,(H2,12,16);2*4,8-9H,1,5-7H2,2-3H3,(H,15,16);4,8-9H,1,5-7H2,2-3H3;4,8,10,14H,1,5-7H2,2-3H3;4,8H,1,5-7H2,2-3H3/b13-6-;13-10+;;;;;;;;;;;;;
InChIKeyHOAXDHXJMUKEMX-RWUVKITJSA-N
MW3384.56 g/mol
LogP10.79
Rot. Bonds44

About (E)-3-cyclopropyl-2-isocyano-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;(Z)-4-(dimethylamino)-2-fluoro-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one;1-[3-[(dimethylamino)methyl]-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;1-(3,3-dimethyl-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-[3-(fluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;1-(3-fluoro-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-(3-hydroxy-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;2-methylidene-1-(4-propan-2-ylpiperazin-1-yl)pentan-1-one;methyl 1-propan-2-yl-4-prop-2-enoylpiperazine-2-carboxylate;1-(5-propan-2-yl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)prop-2-en-1-one;4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxamide;1-propan-2-yl-4-prop-2-enoylpiperazine-2-carboxylic acid;4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxylic acid;1-propan-2-yl-4-prop-2-enoylpiperazin-2-one;2-(1-propan-2-yl-4-prop-2-enoylpiperazin-2-yl)acetic acid

(E)-3-cyclopropyl-2-isocyano-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;(Z)-4-(dimethylamino)-2-fluoro-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one;1-[3-[(dimethylamino)methyl]-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;1-(3,3-dimethyl-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-[3-(fluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;1-(3-fluoro-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-(3-hydroxy-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;2-methylidene-1-(4-propan-2-ylpiperazin-1-yl)pentan-1-one;methyl 1-propan-2-yl-4-prop-2-enoylpiperazine-2-carboxylate;1-(5-propan-2-yl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)prop-2-en-1-one;4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxamide;1-propan-2-yl-4-prop-2-enoylpiperazine-2-carboxylic acid;4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxylic acid;1-propan-2-yl-4-prop-2-enoylpiperazin-2-one;2-(1-propan-2-yl-4-prop-2-enoylpiperazin-2-yl)acetic acid (PubChem CID 158536884) has the molecular formula C176H303F3N34O27 and a molecular weight of 3384.56 g/mol. Its IUPAC name is (E)-3-cyclopropyl-2-isocyano-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;(Z)-4-(dimethylamino)-2-fluoro-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one;1-[3-[(dimethylamino)methyl]-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;1-(3,3-dimethyl-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-[3-(fluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;1-(3-fluoro-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-(3-hydroxy-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;2-methylidene-1-(4-propan-2-ylpiperazin-1-yl)pentan-1-one;methyl 1-propan-2-yl-4-prop-2-enoylpiperazine-2-carboxylate;1-(5-propan-2-yl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)prop-2-en-1-one;4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxamide;1-propan-2-yl-4-prop-2-enoylpiperazine-2-carboxylic acid;4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxylic acid;1-propan-2-yl-4-prop-2-enoylpiperazin-2-one;2-(1-propan-2-yl-4-prop-2-enoylpiperazin-2-yl)acetic acid.

Molecular Properties

Compound Name(E)-3-cyclopropyl-2-isocyano-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;(Z)-4-(dimethylamino)-2-fluoro-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one;1-[3-[(dimethylamino)methyl]-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;1-(3,3-dimethyl-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-[3-(fluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;1-(3-fluoro-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-(3-hydroxy-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;2-methylidene-1-(4-propan-2-ylpiperazin-1-yl)pentan-1-one;methyl 1-propan-2-yl-4-prop-2-enoylpiperazine-2-carboxylate;1-(5-propan-2-yl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)prop-2-en-1-one;4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxamide;1-propan-2-yl-4-prop-2-enoylpiperazine-2-carboxylic acid;4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxylic acid;1-propan-2-yl-4-prop-2-enoylpiperazin-2-one;2-(1-propan-2-yl-4-prop-2-enoylpiperazin-2-yl)acetic acid
PubChem CID158536884
Molecular FormulaC176H303F3N34O27
Molecular Weight3384.56 g/mol
Exact Mass3382.33
IUPAC Name(E)-3-cyclopropyl-2-isocyano-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;(Z)-4-(dimethylamino)-2-fluoro-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one;1-[3-[(dimethylamino)methyl]-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;1-(3,3-dimethyl-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-[3-(fluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;1-(3-fluoro-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-(3-hydroxy-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;2-methylidene-1-(4-propan-2-ylpiperazin-1-yl)pentan-1-one;methyl 1-propan-2-yl-4-prop-2-enoylpiperazine-2-carboxylate;1-(5-propan-2-yl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)prop-2-en-1-one;4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxamide;1-propan-2-yl-4-prop-2-enoylpiperazine-2-carboxylic acid;4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxylic acid;1-propan-2-yl-4-prop-2-enoylpiperazin-2-one;2-(1-propan-2-yl-4-prop-2-enoylpiperazin-2-yl)acetic acid
SMILESC=C(CCC)C(=O)N1CCN(C(C)C)CC1.C=CC(=O)N1CCN(C(C)C)C(=O)C1.C=CC(=O)N1CCN(C(C)C)C(C(=O)O)C1.C=CC(=O)N1CCN(C(C)C)C(C(=O)OC)C1.C=CC(=O)N1CCN(C(C)C)C(C)(C)C1.C=CC(=O)N1CCN(C(C)C)C(CC(=O)O)C1.C=CC(=O)N1CCN(C(C)C)C(CF)C1.C=CC(=O)N1CCN(C(C)C)C(CN(C)C)C1.C=CC(=O)N1CCN(C(C)C)C(F)C1.C=CC(=O)N1CCN(C(C)C)C(O)C1.C=CC(=O)N1CCN(C(C)C)C2(COC2)C1.C=CC(=O)N1CCN(C(C)C)CC1C(=O)O.C=CC(=O)N1CCN(C(C)C)CC1C(N)=O.CC(C)N1CCN(C(=O)/C(F)=C/CN(C)C)CC1C.[C-]#[N+]/C(=C/C1CC1)C(=O)N1CCN(C(C)C)CC1
InChIInChI=1S/C14H26FN3O.C14H21N3O.C13H25N3O.C13H24N2O.2C12H20N2O3.C12H20N2O2.C12H22N2O.C11H19FN2O.C11H19N3O2.2C11H18N2O3.C10H17FN2O.C10H18N2O2.C10H16N2O2/c1-11(2)18-9-8-17(10-12(18)3)14(19)13(15)6-7-16(4)5;1-11(2)16-6-8-17(9-7-16)14(18)13(15-3)10-12-4-5-12;1-6-13(17)15-7-8-16(11(2)3)12(10-15)9-14(4)5;1-5-6-12(4)13(16)15-9-7-14(8-10-15)11(2)3;1-5-11(15)13-6-7-14(9(2)3)10(8-13)12(16)17-4;1-4-11(15)13-5-6-14(9(2)3)10(8-13)7-12(16)17;1-4-11(15)13-5-6-14(10(2)3)12(7-13)8-16-9-12;1-6-11(15)13-7-8-14(10(2)3)12(4,5)9-13;1-4-11(15)13-5-6-14(9(2)3)10(7-12)8-13;1-4-10(15)14-6-5-13(8(2)3)7-9(14)11(12)16;1-4-10(14)12-5-6-13(8(2)3)9(7-12)11(15)16;1-4-10(14)13-6-5-12(8(2)3)7-9(13)11(15)16;1-4-10(14)12-5-6-13(8(2)3)9(11)7-12;2*1-4-9(13)11-5-6-12(8(2)3)10(14)7-11/h6,11-12H,7-10H2,1-5H3;10-12H,4-9H2,1-2H3;6,11-12H,1,7-10H2,2-5H3;11H,4-10H2,1-3H3;5,9-10H,1,6-8H2,2-4H3;4,9-10H,1,5-8H2,2-3H3,(H,16,17);4,10H,1,5-9H2,2-3H3;6,10H,1,7-9H2,2-5H3;4,9-10H,1,5-8H2,2-3H3;4,8-9H,1,5-7H2,2-3H3,(H2,12,16);2*4,8-9H,1,5-7H2,2-3H3,(H,15,16);4,8-9H,1,5-7H2,2-3H3;4,8,10,14H,1,5-7H2,2-3H3;4,8H,1,5-7H2,2-3H3/b13-6-;13-10+;;;;;;;;;;;;;
InChIKeyHOAXDHXJMUKEMX-RWUVKITJSA-N
XLogP10.79
TPSA591.91 Ų
H-Bond Donors5
H-Bond Acceptors40
Rotatable Bonds44
Heavy Atoms240
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003384.56
LogP ≤ 510.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze (E)-3-cyclopropyl-2-isocyano-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;(Z)-4-(dimethylamino)-2-fluoro-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one;1-[3-[(dimethylamino)methyl]-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;1-(3,3-dimethyl-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-[3-(fluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;1-(3-fluoro-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-(3-hydroxy-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;2-methylidene-1-(4-propan-2-ylpiperazin-1-yl)pentan-1-one;methyl 1-propan-2-yl-4-prop-2-enoylpiperazine-2-carboxylate;1-(5-propan-2-yl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)prop-2-en-1-one;4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxamide;1-propan-2-yl-4-prop-2-enoylpiperazine-2-carboxylic acid;4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxylic acid;1-propan-2-yl-4-prop-2-enoylpiperazin-2-one;2-(1-propan-2-yl-4-prop-2-enoylpiperazin-2-yl)acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-cyclopropyl-2-isocyano-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;(Z)-4-(dimethylamino)-2-fluoro-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one;1-[3-[(dimethylamino)methyl]-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;1-(3,3-dimethyl-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-[3-(fluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;1-(3-fluoro-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-(3-hydroxy-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;2-methylidene-1-(4-propan-2-ylpiperazin-1-yl)pentan-1-one;methyl 1-propan-2-yl-4-prop-2-enoylpiperazine-2-carboxylate;1-(5-propan-2-yl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)prop-2-en-1-one;4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxamide;1-propan-2-yl-4-prop-2-enoylpiperazine-2-carboxylic acid;4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxylic acid;1-propan-2-yl-4-prop-2-enoylpiperazin-2-one;2-(1-propan-2-yl-4-prop-2-enoylpiperazin-2-yl)acetic acid?
The IUPAC name of (E)-3-cyclopropyl-2-isocyano-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;(Z)-4-(dimethylamino)-2-fluoro-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one;1-[3-[(dimethylamino)methyl]-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;1-(3,3-dimethyl-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-[3-(fluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;1-(3-fluoro-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-(3-hydroxy-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;2-methylidene-1-(4-propan-2-ylpiperazin-1-yl)pentan-1-one;methyl 1-propan-2-yl-4-prop-2-enoylpiperazine-2-carboxylate;1-(5-propan-2-yl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)prop-2-en-1-one;4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxamide;1-propan-2-yl-4-prop-2-enoylpiperazine-2-carboxylic acid;4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxylic acid;1-propan-2-yl-4-prop-2-enoylpiperazin-2-one;2-(1-propan-2-yl-4-prop-2-enoylpiperazin-2-yl)acetic acid (CID 158536884) is (E)-3-cyclopropyl-2-isocyano-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;(Z)-4-(dimethylamino)-2-fluoro-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one;1-[3-[(dimethylamino)methyl]-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;1-(3,3-dimethyl-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-[3-(fluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;1-(3-fluoro-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-(3-hydroxy-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;2-methylidene-1-(4-propan-2-ylpiperazin-1-yl)pentan-1-one;methyl 1-propan-2-yl-4-prop-2-enoylpiperazine-2-carboxylate;1-(5-propan-2-yl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)prop-2-en-1-one;4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxamide;1-propan-2-yl-4-prop-2-enoylpiperazine-2-carboxylic acid;4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxylic acid;1-propan-2-yl-4-prop-2-enoylpiperazin-2-one;2-(1-propan-2-yl-4-prop-2-enoylpiperazin-2-yl)acetic acid.
What is the SMILES notation for (E)-3-cyclopropyl-2-isocyano-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;(Z)-4-(dimethylamino)-2-fluoro-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one;1-[3-[(dimethylamino)methyl]-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;1-(3,3-dimethyl-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-[3-(fluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;1-(3-fluoro-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-(3-hydroxy-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;2-methylidene-1-(4-propan-2-ylpiperazin-1-yl)pentan-1-one;methyl 1-propan-2-yl-4-prop-2-enoylpiperazine-2-carboxylate;1-(5-propan-2-yl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)prop-2-en-1-one;4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxamide;1-propan-2-yl-4-prop-2-enoylpiperazine-2-carboxylic acid;4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxylic acid;1-propan-2-yl-4-prop-2-enoylpiperazin-2-one;2-(1-propan-2-yl-4-prop-2-enoylpiperazin-2-yl)acetic acid?
The canonical SMILES for (E)-3-cyclopropyl-2-isocyano-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;(Z)-4-(dimethylamino)-2-fluoro-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one;1-[3-[(dimethylamino)methyl]-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;1-(3,3-dimethyl-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-[3-(fluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;1-(3-fluoro-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-(3-hydroxy-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;2-methylidene-1-(4-propan-2-ylpiperazin-1-yl)pentan-1-one;methyl 1-propan-2-yl-4-prop-2-enoylpiperazine-2-carboxylate;1-(5-propan-2-yl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)prop-2-en-1-one;4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxamide;1-propan-2-yl-4-prop-2-enoylpiperazine-2-carboxylic acid;4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxylic acid;1-propan-2-yl-4-prop-2-enoylpiperazin-2-one;2-(1-propan-2-yl-4-prop-2-enoylpiperazin-2-yl)acetic acid is C=C(CCC)C(=O)N1CCN(C(C)C)CC1.C=CC(=O)N1CCN(C(C)C)C(=O)C1.C=CC(=O)N1CCN(C(C)C)C(C(=O)O)C1.C=CC(=O)N1CCN(C(C)C)C(C(=O)OC)C1.C=CC(=O)N1CCN(C(C)C)C(C)(C)C1.C=CC(=O)N1CCN(C(C)C)C(CC(=O)O)C1.C=CC(=O)N1CCN(C(C)C)C(CF)C1.C=CC(=O)N1CCN(C(C)C)C(CN(C)C)C1.C=CC(=O)N1CCN(C(C)C)C(F)C1.C=CC(=O)N1CCN(C(C)C)C(O)C1.C=CC(=O)N1CCN(C(C)C)C2(COC2)C1.C=CC(=O)N1CCN(C(C)C)CC1C(=O)O.C=CC(=O)N1CCN(C(C)C)CC1C(N)=O.CC(C)N1CCN(C(=O)/C(F)=C/CN(C)C)CC1C.[C-]#[N+]/C(=C/C1CC1)C(=O)N1CCN(C(C)C)CC1.
What is the InChIKey of (E)-3-cyclopropyl-2-isocyano-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;(Z)-4-(dimethylamino)-2-fluoro-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one;1-[3-[(dimethylamino)methyl]-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;1-(3,3-dimethyl-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-[3-(fluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;1-(3-fluoro-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-(3-hydroxy-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;2-methylidene-1-(4-propan-2-ylpiperazin-1-yl)pentan-1-one;methyl 1-propan-2-yl-4-prop-2-enoylpiperazine-2-carboxylate;1-(5-propan-2-yl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)prop-2-en-1-one;4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxamide;1-propan-2-yl-4-prop-2-enoylpiperazine-2-carboxylic acid;4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxylic acid;1-propan-2-yl-4-prop-2-enoylpiperazin-2-one;2-(1-propan-2-yl-4-prop-2-enoylpiperazin-2-yl)acetic acid?
The InChIKey is HOAXDHXJMUKEMX-RWUVKITJSA-N. The full InChI is InChI=1S/C14H26FN3O.C14H21N3O.C13H25N3O.C13H24N2O.2C12H20N2O3.C12H20N2O2.C12H22N2O.C11H19FN2O.C11H19N3O2.2C11H18N2O3.C10H17FN2O.C10H18N2O2.C10H16N2O2/c1-11(2)18-9-8-17(10-12(18)3)14(19)13(15)6-7-16(4)5;1-11(2)16-6-8-17(9-7-16)14(18)13(15-3)10-12-4-5-12;1-6-13(17)15-7-8-16(11(2)3)12(10-15)9-14(4)5;1-5-6-12(4)13(16)15-9-7-14(8-10-15)11(2)3;1-5-11(15)13-6-7-14(9(2)3)10(8-13)12(16)17-4;1-4-11(15)13-5-6-14(9(2)3)10(8-13)7-12(16)17;1-4-11(15)13-5-6-14(10(2)3)12(7-13)8-16-9-12;1-6-11(15)13-7-8-14(10(2)3)12(4,5)9-13;1-4-11(15)13-5-6-14(9(2)3)10(7-12)8-13;1-4-10(15)14-6-5-13(8(2)3)7-9(14)11(12)16;1-4-10(14)12-5-6-13(8(2)3)9(7-12)11(15)16;1-4-10(14)13-6-5-12(8(2)3)7-9(13)11(15)16;1-4-10(14)12-5-6-13(8(2)3)9(11)7-12;2*1-4-9(13)11-5-6-12(8(2)3)10(14)7-11/h6,11-12H,7-10H2,1-5H3;10-12H,4-9H2,1-2H3;6,11-12H,1,7-10H2,2-5H3;11H,4-10H2,1-3H3;5,9-10H,1,6-8H2,2-4H3;4,9-10H,1,5-8H2,2-3H3,(H,16,17);4,10H,1,5-9H2,2-3H3;6,10H,1,7-9H2,2-5H3;4,9-10H,1,5-8H2,2-3H3;4,8-9H,1,5-7H2,2-3H3,(H2,12,16);2*4,8-9H,1,5-7H2,2-3H3,(H,15,16);4,8-9H,1,5-7H2,2-3H3;4,8,10,14H,1,5-7H2,2-3H3;4,8H,1,5-7H2,2-3H3/b13-6-;13-10+;;;;;;;;;;;;;.
What are the key properties of (E)-3-cyclopropyl-2-isocyano-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;(Z)-4-(dimethylamino)-2-fluoro-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one;1-[3-[(dimethylamino)methyl]-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;1-(3,3-dimethyl-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-[3-(fluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;1-(3-fluoro-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-(3-hydroxy-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;2-methylidene-1-(4-propan-2-ylpiperazin-1-yl)pentan-1-one;methyl 1-propan-2-yl-4-prop-2-enoylpiperazine-2-carboxylate;1-(5-propan-2-yl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)prop-2-en-1-one;4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxamide;1-propan-2-yl-4-prop-2-enoylpiperazine-2-carboxylic acid;4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxylic acid;1-propan-2-yl-4-prop-2-enoylpiperazin-2-one;2-(1-propan-2-yl-4-prop-2-enoylpiperazin-2-yl)acetic acid?
(E)-3-cyclopropyl-2-isocyano-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;(Z)-4-(dimethylamino)-2-fluoro-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one;1-[3-[(dimethylamino)methyl]-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;1-(3,3-dimethyl-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-[3-(fluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;1-(3-fluoro-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-(3-hydroxy-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;2-methylidene-1-(4-propan-2-ylpiperazin-1-yl)pentan-1-one;methyl 1-propan-2-yl-4-prop-2-enoylpiperazine-2-carboxylate;1-(5-propan-2-yl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)prop-2-en-1-one;4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxamide;1-propan-2-yl-4-prop-2-enoylpiperazine-2-carboxylic acid;4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxylic acid;1-propan-2-yl-4-prop-2-enoylpiperazin-2-one;2-(1-propan-2-yl-4-prop-2-enoylpiperazin-2-yl)acetic acid has a molecular weight of 3384.56 g/mol, XLogP of 10.79, 44 rotatable bonds, 5 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-cyclopropyl-2-isocyano-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;(Z)-4-(dimethylamino)-2-fluoro-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one;1-[3-[(dimethylamino)methyl]-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;1-(3,3-dimethyl-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-[3-(fluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one;1-(3-fluoro-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;1-(3-hydroxy-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one;2-methylidene-1-(4-propan-2-ylpiperazin-1-yl)pentan-1-one;methyl 1-propan-2-yl-4-prop-2-enoylpiperazine-2-carboxylate;1-(5-propan-2-yl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)prop-2-en-1-one;4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxamide;1-propan-2-yl-4-prop-2-enoylpiperazine-2-carboxylic acid;4-propan-2-yl-1-prop-2-enoylpiperazine-2-carboxylic acid;1-propan-2-yl-4-prop-2-enoylpiperazin-2-one;2-(1-propan-2-yl-4-prop-2-enoylpiperazin-2-yl)acetic acid is sourced from PubChem (CID 158536884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).