7-[(4-aminocyclohexyl)methylamino]-4-methylchromen-2-one;5-[(4-aminocyclohexyl)methylamino]-2-(2-methylpropyl)isoindole-1,3-dione;N-[(4-aminocyclohexyl)methyl]-5-(trifluoromethyl)pyridin-2-amine;5-(3-aminopropylamino)-2-phenylisoindole-1,3-dione;2-methyl-N-[3-[(4-methyl-2-oxochromen-7-yl)amino]propyl]propane-2-sulfonamide;N-[3-[(4-methyl-2-oxochromen-7-yl)amino]propyl]propane-2-sulfonamide;2-methylpropane-2-sulfinate;N-[[4-(1-oxo-1,2-thiazolidin-2-yl)cyclohexyl]methyl]-4-(trifluoromethyl)aniline;tris(propane-2-sulfinate);hydrate

C129H185F6N17O24S7-4 — CID 162107542

IUPAC7-[(4-aminocyclohexyl)methylamino]-4-methylchromen-2-one;5-[(4-aminocyclohexyl)methylamino]-2-(2-methylpropyl)isoindole-1,3-dione;N-[(4-aminocyclohexyl)methyl]-5-(trifluoromethyl)pyridin-2-amine;5-(3-aminopropylamino)-2-phenylisoindole-1,3-dione;2-methyl-N-[3-[(4-methyl-2-oxochromen-7-yl)amino]propyl]propane-2-sulfonamide;N-[3-[(4-methyl-2-oxochromen-7-yl)amino]propyl]propane-2-sulfonamide;2-methylpropane-2-sulfinate;N-[[4-(1-oxo-1,2-thiazolidin-2-yl)cyclohexyl]methyl]-4-(trifluoromethyl)aniline;tris(propane-2-sulfinate);hydrate
SMILESCC(C)(C)S(=O)[O-].CC(C)CN1C(=O)c2ccc(NCC3CCC(N)CC3)cc2C1=O.CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].Cc1cc(=O)oc2cc(NCC3CCC(N)CC3)ccc12.Cc1cc(=O)oc2cc(NCCCNS(=O)(=O)C(C)(C)C)ccc12.Cc1cc(=O)oc2cc(NCCCNS(=O)(=O)C(C)C)ccc12.NC1CCC(CNc2ccc(C(F)(F)F)cn2)CC1.NCCCNc1ccc2c(c1)C(=O)N(c1ccccc1)C2=O.O.O=S1CCCN1C1CCC(CNc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H27N3O2.C17H23F3N2OS.C17H17N3O2.C17H24N2O4S.C17H22N2O2.C16H22N2O4S.C13H18F3N3.C4H10O2S.3C3H8O2S.H2O/c1-12(2)11-22-18(23)16-8-7-15(9-17(16)19(22)24)21-10-13-3-5-14(20)6-4-13;18-17(19,20)14-4-6-15(7-5-14)21-12-13-2-8-16(9-3-13)22-10-1-11-24(22)23;18-9-4-10-19-12-7-8-14-15(11-12)17(22)20(16(14)21)13-5-2-1-3-6-13;1-12-10-16(20)23-15-11-13(6-7-14(12)15)18-8-5-9-19-24(21,22)17(2,3)4;1-11-8-17(20)21-16-9-14(6-7-15(11)16)19-10-12-2-4-13(18)5-3-12;1-11(2)23(20,21)18-8-4-7-17-13-5-6-14-12(3)9-16(19)22-15(14)10-13;14-13(15,16)10-3-6-12(19-8-10)18-7-9-1-4-11(17)5-2-9;1-4(2,3)7(5)6;3*1-3(2)6(4)5;/h7-9,12-14,21H,3-6,10-11,20H2,1-2H3;4-7,13,16,21H,1-3,8-12H2;1-3,5-8,11,19H,4,9-10,18H2;6-7,10-11,18-19H,5,8-9H2,1-4H3;6-9,12-13,19H,2-5,10,18H2,1H3;5-6,9-11,17-18H,4,7-8H2,1-3H3;3,6,8-9,11H,1-2,4-5,7,17H2,(H,18,19);1-3H3,(H,5,6);3*3H,1-2H3,(H,4,5);1H2/p-4
InChIKeyJNEFJOGDAATZOY-UHFFFAOYSA-J
MW2696.45 g/mol
LogP20.74
Rot. Bonds36

About 7-[(4-aminocyclohexyl)methylamino]-4-methylchromen-2-one;5-[(4-aminocyclohexyl)methylamino]-2-(2-methylpropyl)isoindole-1,3-dione;N-[(4-aminocyclohexyl)methyl]-5-(trifluoromethyl)pyridin-2-amine;5-(3-aminopropylamino)-2-phenylisoindole-1,3-dione;2-methyl-N-[3-[(4-methyl-2-oxochromen-7-yl)amino]propyl]propane-2-sulfonamide;N-[3-[(4-methyl-2-oxochromen-7-yl)amino]propyl]propane-2-sulfonamide;2-methylpropane-2-sulfinate;N-[[4-(1-oxo-1,2-thiazolidin-2-yl)cyclohexyl]methyl]-4-(trifluoromethyl)aniline;tris(propane-2-sulfinate);hydrate

7-[(4-aminocyclohexyl)methylamino]-4-methylchromen-2-one;5-[(4-aminocyclohexyl)methylamino]-2-(2-methylpropyl)isoindole-1,3-dione;N-[(4-aminocyclohexyl)methyl]-5-(trifluoromethyl)pyridin-2-amine;5-(3-aminopropylamino)-2-phenylisoindole-1,3-dione;2-methyl-N-[3-[(4-methyl-2-oxochromen-7-yl)amino]propyl]propane-2-sulfonamide;N-[3-[(4-methyl-2-oxochromen-7-yl)amino]propyl]propane-2-sulfonamide;2-methylpropane-2-sulfinate;N-[[4-(1-oxo-1,2-thiazolidin-2-yl)cyclohexyl]methyl]-4-(trifluoromethyl)aniline;tris(propane-2-sulfinate);hydrate (PubChem CID 162107542) has the molecular formula C129H185F6N17O24S7-4 and a molecular weight of 2696.45 g/mol. Its IUPAC name is 7-[(4-aminocyclohexyl)methylamino]-4-methylchromen-2-one;5-[(4-aminocyclohexyl)methylamino]-2-(2-methylpropyl)isoindole-1,3-dione;N-[(4-aminocyclohexyl)methyl]-5-(trifluoromethyl)pyridin-2-amine;5-(3-aminopropylamino)-2-phenylisoindole-1,3-dione;2-methyl-N-[3-[(4-methyl-2-oxochromen-7-yl)amino]propyl]propane-2-sulfonamide;N-[3-[(4-methyl-2-oxochromen-7-yl)amino]propyl]propane-2-sulfonamide;2-methylpropane-2-sulfinate;N-[[4-(1-oxo-1,2-thiazolidin-2-yl)cyclohexyl]methyl]-4-(trifluoromethyl)aniline;tris(propane-2-sulfinate);hydrate.

Molecular Properties

Compound Name7-[(4-aminocyclohexyl)methylamino]-4-methylchromen-2-one;5-[(4-aminocyclohexyl)methylamino]-2-(2-methylpropyl)isoindole-1,3-dione;N-[(4-aminocyclohexyl)methyl]-5-(trifluoromethyl)pyridin-2-amine;5-(3-aminopropylamino)-2-phenylisoindole-1,3-dione;2-methyl-N-[3-[(4-methyl-2-oxochromen-7-yl)amino]propyl]propane-2-sulfonamide;N-[3-[(4-methyl-2-oxochromen-7-yl)amino]propyl]propane-2-sulfonamide;2-methylpropane-2-sulfinate;N-[[4-(1-oxo-1,2-thiazolidin-2-yl)cyclohexyl]methyl]-4-(trifluoromethyl)aniline;tris(propane-2-sulfinate);hydrate
PubChem CID162107542
Molecular FormulaC129H185F6N17O24S7-4
Molecular Weight2696.45 g/mol
Exact Mass2694.17
IUPAC Name7-[(4-aminocyclohexyl)methylamino]-4-methylchromen-2-one;5-[(4-aminocyclohexyl)methylamino]-2-(2-methylpropyl)isoindole-1,3-dione;N-[(4-aminocyclohexyl)methyl]-5-(trifluoromethyl)pyridin-2-amine;5-(3-aminopropylamino)-2-phenylisoindole-1,3-dione;2-methyl-N-[3-[(4-methyl-2-oxochromen-7-yl)amino]propyl]propane-2-sulfonamide;N-[3-[(4-methyl-2-oxochromen-7-yl)amino]propyl]propane-2-sulfonamide;2-methylpropane-2-sulfinate;N-[[4-(1-oxo-1,2-thiazolidin-2-yl)cyclohexyl]methyl]-4-(trifluoromethyl)aniline;tris(propane-2-sulfinate);hydrate
SMILESCC(C)(C)S(=O)[O-].CC(C)CN1C(=O)c2ccc(NCC3CCC(N)CC3)cc2C1=O.CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].Cc1cc(=O)oc2cc(NCC3CCC(N)CC3)ccc12.Cc1cc(=O)oc2cc(NCCCNS(=O)(=O)C(C)(C)C)ccc12.Cc1cc(=O)oc2cc(NCCCNS(=O)(=O)C(C)C)ccc12.NC1CCC(CNc2ccc(C(F)(F)F)cn2)CC1.NCCCNc1ccc2c(c1)C(=O)N(c1ccccc1)C2=O.O.O=S1CCCN1C1CCC(CNc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H27N3O2.C17H23F3N2OS.C17H17N3O2.C17H24N2O4S.C17H22N2O2.C16H22N2O4S.C13H18F3N3.C4H10O2S.3C3H8O2S.H2O/c1-12(2)11-22-18(23)16-8-7-15(9-17(16)19(22)24)21-10-13-3-5-14(20)6-4-13;18-17(19,20)14-4-6-15(7-5-14)21-12-13-2-8-16(9-3-13)22-10-1-11-24(22)23;18-9-4-10-19-12-7-8-14-15(11-12)17(22)20(16(14)21)13-5-2-1-3-6-13;1-12-10-16(20)23-15-11-13(6-7-14(12)15)18-8-5-9-19-24(21,22)17(2,3)4;1-11-8-17(20)21-16-9-14(6-7-15(11)16)19-10-12-2-4-13(18)5-3-12;1-11(2)23(20,21)18-8-4-7-17-13-5-6-14-12(3)9-16(19)22-15(14)10-13;14-13(15,16)10-3-6-12(19-8-10)18-7-9-1-4-11(17)5-2-9;1-4(2,3)7(5)6;3*1-3(2)6(4)5;/h7-9,12-14,21H,3-6,10-11,20H2,1-2H3;4-7,13,16,21H,1-3,8-12H2;1-3,5-8,11,19H,4,9-10,18H2;6-7,10-11,18-19H,5,8-9H2,1-4H3;6-9,12-13,19H,2-5,10,18H2,1H3;5-6,9-11,17-18H,4,7-8H2,1-3H3;3,6,8-9,11H,1-2,4-5,7,17H2,(H,18,19);1-3H3,(H,5,6);3*3H,1-2H3,(H,4,5);1H2/p-4
InChIKeyJNEFJOGDAATZOY-UHFFFAOYSA-J
XLogP20.74
TPSA671.24 Ų
H-Bond Donors13
H-Bond Acceptors35
Rotatable Bonds36
Heavy Atoms183
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002696.45
LogP ≤ 520.74
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 7-[(4-aminocyclohexyl)methylamino]-4-methylchromen-2-one;5-[(4-aminocyclohexyl)methylamino]-2-(2-methylpropyl)isoindole-1,3-dione;N-[(4-aminocyclohexyl)methyl]-5-(trifluoromethyl)pyridin-2-amine;5-(3-aminopropylamino)-2-phenylisoindole-1,3-dione;2-methyl-N-[3-[(4-methyl-2-oxochromen-7-yl)amino]propyl]propane-2-sulfonamide;N-[3-[(4-methyl-2-oxochromen-7-yl)amino]propyl]propane-2-sulfonamide;2-methylpropane-2-sulfinate;N-[[4-(1-oxo-1,2-thiazolidin-2-yl)cyclohexyl]methyl]-4-(trifluoromethyl)aniline;tris(propane-2-sulfinate);hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-aminocyclohexyl)methylamino]-4-methylchromen-2-one;5-[(4-aminocyclohexyl)methylamino]-2-(2-methylpropyl)isoindole-1,3-dione;N-[(4-aminocyclohexyl)methyl]-5-(trifluoromethyl)pyridin-2-amine;5-(3-aminopropylamino)-2-phenylisoindole-1,3-dione;2-methyl-N-[3-[(4-methyl-2-oxochromen-7-yl)amino]propyl]propane-2-sulfonamide;N-[3-[(4-methyl-2-oxochromen-7-yl)amino]propyl]propane-2-sulfonamide;2-methylpropane-2-sulfinate;N-[[4-(1-oxo-1,2-thiazolidin-2-yl)cyclohexyl]methyl]-4-(trifluoromethyl)aniline;tris(propane-2-sulfinate);hydrate?
The IUPAC name of 7-[(4-aminocyclohexyl)methylamino]-4-methylchromen-2-one;5-[(4-aminocyclohexyl)methylamino]-2-(2-methylpropyl)isoindole-1,3-dione;N-[(4-aminocyclohexyl)methyl]-5-(trifluoromethyl)pyridin-2-amine;5-(3-aminopropylamino)-2-phenylisoindole-1,3-dione;2-methyl-N-[3-[(4-methyl-2-oxochromen-7-yl)amino]propyl]propane-2-sulfonamide;N-[3-[(4-methyl-2-oxochromen-7-yl)amino]propyl]propane-2-sulfonamide;2-methylpropane-2-sulfinate;N-[[4-(1-oxo-1,2-thiazolidin-2-yl)cyclohexyl]methyl]-4-(trifluoromethyl)aniline;tris(propane-2-sulfinate);hydrate (CID 162107542) is 7-[(4-aminocyclohexyl)methylamino]-4-methylchromen-2-one;5-[(4-aminocyclohexyl)methylamino]-2-(2-methylpropyl)isoindole-1,3-dione;N-[(4-aminocyclohexyl)methyl]-5-(trifluoromethyl)pyridin-2-amine;5-(3-aminopropylamino)-2-phenylisoindole-1,3-dione;2-methyl-N-[3-[(4-methyl-2-oxochromen-7-yl)amino]propyl]propane-2-sulfonamide;N-[3-[(4-methyl-2-oxochromen-7-yl)amino]propyl]propane-2-sulfonamide;2-methylpropane-2-sulfinate;N-[[4-(1-oxo-1,2-thiazolidin-2-yl)cyclohexyl]methyl]-4-(trifluoromethyl)aniline;tris(propane-2-sulfinate);hydrate.
What is the SMILES notation for 7-[(4-aminocyclohexyl)methylamino]-4-methylchromen-2-one;5-[(4-aminocyclohexyl)methylamino]-2-(2-methylpropyl)isoindole-1,3-dione;N-[(4-aminocyclohexyl)methyl]-5-(trifluoromethyl)pyridin-2-amine;5-(3-aminopropylamino)-2-phenylisoindole-1,3-dione;2-methyl-N-[3-[(4-methyl-2-oxochromen-7-yl)amino]propyl]propane-2-sulfonamide;N-[3-[(4-methyl-2-oxochromen-7-yl)amino]propyl]propane-2-sulfonamide;2-methylpropane-2-sulfinate;N-[[4-(1-oxo-1,2-thiazolidin-2-yl)cyclohexyl]methyl]-4-(trifluoromethyl)aniline;tris(propane-2-sulfinate);hydrate?
The canonical SMILES for 7-[(4-aminocyclohexyl)methylamino]-4-methylchromen-2-one;5-[(4-aminocyclohexyl)methylamino]-2-(2-methylpropyl)isoindole-1,3-dione;N-[(4-aminocyclohexyl)methyl]-5-(trifluoromethyl)pyridin-2-amine;5-(3-aminopropylamino)-2-phenylisoindole-1,3-dione;2-methyl-N-[3-[(4-methyl-2-oxochromen-7-yl)amino]propyl]propane-2-sulfonamide;N-[3-[(4-methyl-2-oxochromen-7-yl)amino]propyl]propane-2-sulfonamide;2-methylpropane-2-sulfinate;N-[[4-(1-oxo-1,2-thiazolidin-2-yl)cyclohexyl]methyl]-4-(trifluoromethyl)aniline;tris(propane-2-sulfinate);hydrate is CC(C)(C)S(=O)[O-].CC(C)CN1C(=O)c2ccc(NCC3CCC(N)CC3)cc2C1=O.CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].Cc1cc(=O)oc2cc(NCC3CCC(N)CC3)ccc12.Cc1cc(=O)oc2cc(NCCCNS(=O)(=O)C(C)(C)C)ccc12.Cc1cc(=O)oc2cc(NCCCNS(=O)(=O)C(C)C)ccc12.NC1CCC(CNc2ccc(C(F)(F)F)cn2)CC1.NCCCNc1ccc2c(c1)C(=O)N(c1ccccc1)C2=O.O.O=S1CCCN1C1CCC(CNc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 7-[(4-aminocyclohexyl)methylamino]-4-methylchromen-2-one;5-[(4-aminocyclohexyl)methylamino]-2-(2-methylpropyl)isoindole-1,3-dione;N-[(4-aminocyclohexyl)methyl]-5-(trifluoromethyl)pyridin-2-amine;5-(3-aminopropylamino)-2-phenylisoindole-1,3-dione;2-methyl-N-[3-[(4-methyl-2-oxochromen-7-yl)amino]propyl]propane-2-sulfonamide;N-[3-[(4-methyl-2-oxochromen-7-yl)amino]propyl]propane-2-sulfonamide;2-methylpropane-2-sulfinate;N-[[4-(1-oxo-1,2-thiazolidin-2-yl)cyclohexyl]methyl]-4-(trifluoromethyl)aniline;tris(propane-2-sulfinate);hydrate?
The InChIKey is JNEFJOGDAATZOY-UHFFFAOYSA-J. The full InChI is InChI=1S/C19H27N3O2.C17H23F3N2OS.C17H17N3O2.C17H24N2O4S.C17H22N2O2.C16H22N2O4S.C13H18F3N3.C4H10O2S.3C3H8O2S.H2O/c1-12(2)11-22-18(23)16-8-7-15(9-17(16)19(22)24)21-10-13-3-5-14(20)6-4-13;18-17(19,20)14-4-6-15(7-5-14)21-12-13-2-8-16(9-3-13)22-10-1-11-24(22)23;18-9-4-10-19-12-7-8-14-15(11-12)17(22)20(16(14)21)13-5-2-1-3-6-13;1-12-10-16(20)23-15-11-13(6-7-14(12)15)18-8-5-9-19-24(21,22)17(2,3)4;1-11-8-17(20)21-16-9-14(6-7-15(11)16)19-10-12-2-4-13(18)5-3-12;1-11(2)23(20,21)18-8-4-7-17-13-5-6-14-12(3)9-16(19)22-15(14)10-13;14-13(15,16)10-3-6-12(19-8-10)18-7-9-1-4-11(17)5-2-9;1-4(2,3)7(5)6;3*1-3(2)6(4)5;/h7-9,12-14,21H,3-6,10-11,20H2,1-2H3;4-7,13,16,21H,1-3,8-12H2;1-3,5-8,11,19H,4,9-10,18H2;6-7,10-11,18-19H,5,8-9H2,1-4H3;6-9,12-13,19H,2-5,10,18H2,1H3;5-6,9-11,17-18H,4,7-8H2,1-3H3;3,6,8-9,11H,1-2,4-5,7,17H2,(H,18,19);1-3H3,(H,5,6);3*3H,1-2H3,(H,4,5);1H2/p-4.
What are the key properties of 7-[(4-aminocyclohexyl)methylamino]-4-methylchromen-2-one;5-[(4-aminocyclohexyl)methylamino]-2-(2-methylpropyl)isoindole-1,3-dione;N-[(4-aminocyclohexyl)methyl]-5-(trifluoromethyl)pyridin-2-amine;5-(3-aminopropylamino)-2-phenylisoindole-1,3-dione;2-methyl-N-[3-[(4-methyl-2-oxochromen-7-yl)amino]propyl]propane-2-sulfonamide;N-[3-[(4-methyl-2-oxochromen-7-yl)amino]propyl]propane-2-sulfonamide;2-methylpropane-2-sulfinate;N-[[4-(1-oxo-1,2-thiazolidin-2-yl)cyclohexyl]methyl]-4-(trifluoromethyl)aniline;tris(propane-2-sulfinate);hydrate?
7-[(4-aminocyclohexyl)methylamino]-4-methylchromen-2-one;5-[(4-aminocyclohexyl)methylamino]-2-(2-methylpropyl)isoindole-1,3-dione;N-[(4-aminocyclohexyl)methyl]-5-(trifluoromethyl)pyridin-2-amine;5-(3-aminopropylamino)-2-phenylisoindole-1,3-dione;2-methyl-N-[3-[(4-methyl-2-oxochromen-7-yl)amino]propyl]propane-2-sulfonamide;N-[3-[(4-methyl-2-oxochromen-7-yl)amino]propyl]propane-2-sulfonamide;2-methylpropane-2-sulfinate;N-[[4-(1-oxo-1,2-thiazolidin-2-yl)cyclohexyl]methyl]-4-(trifluoromethyl)aniline;tris(propane-2-sulfinate);hydrate has a molecular weight of 2696.45 g/mol, XLogP of 20.74, 36 rotatable bonds, 13 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-aminocyclohexyl)methylamino]-4-methylchromen-2-one;5-[(4-aminocyclohexyl)methylamino]-2-(2-methylpropyl)isoindole-1,3-dione;N-[(4-aminocyclohexyl)methyl]-5-(trifluoromethyl)pyridin-2-amine;5-(3-aminopropylamino)-2-phenylisoindole-1,3-dione;2-methyl-N-[3-[(4-methyl-2-oxochromen-7-yl)amino]propyl]propane-2-sulfonamide;N-[3-[(4-methyl-2-oxochromen-7-yl)amino]propyl]propane-2-sulfonamide;2-methylpropane-2-sulfinate;N-[[4-(1-oxo-1,2-thiazolidin-2-yl)cyclohexyl]methyl]-4-(trifluoromethyl)aniline;tris(propane-2-sulfinate);hydrate is sourced from PubChem (CID 162107542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).