(1R,4R)-2-tert-butyl-5-(5,5-dimethylhexyl)-2,5-diazabicyclo[2.2.1]heptane;1-tert-butyl-4-[[1-(4,4-dimethylpentyl)azetidin-3-yl]methyl]piperazine;1-tert-butyl-4-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxymethyl]piperazine;2-tert-butyl-5-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]azetidin-3-yl]methoxy]pyrazine;2-tert-butyl-5-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pyrazine;4-tert-butyl-1-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]piperidine;2-[3-(4-tert-butylpiperazin-1-yl)cyclopentyl]ethanol;4-(3,3-dimethylbutyl)-1-(piperidin-4-ylmethyl)piperidine;tris(2-methylpropane);1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4-[5-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]piperazine;1-[[3-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl]methyl]piperazine;5-[(2-methylpropan-2-yl)oxy]-2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pyrimidine;5-[(2-methylpropan-2-yl)oxy]-2-[3-[(2-methylpropan-2-yl)oxy]propyl]pyridine

C221H426N30O14 — CID 157495606

IUPAC(1R,4R)-2-tert-butyl-5-(5,5-dimethylhexyl)-2,5-diazabicyclo[2.2.1]heptane;1-tert-butyl-4-[[1-(4,4-dimethylpentyl)azetidin-3-yl]methyl]piperazine;1-tert-butyl-4-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxymethyl]piperazine;2-tert-butyl-5-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]azetidin-3-yl]methoxy]pyrazine;2-tert-butyl-5-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pyrazine;4-tert-butyl-1-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]piperidine;2-[3-(4-tert-butylpiperazin-1-yl)cyclopentyl]ethanol;4-(3,3-dimethylbutyl)-1-(piperidin-4-ylmethyl)piperidine;tris(2-methylpropane);1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4-[5-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]piperazine;1-[[3-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl]methyl]piperazine;5-[(2-methylpropan-2-yl)oxy]-2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pyrimidine;5-[(2-methylpropan-2-yl)oxy]-2-[3-[(2-methylpropan-2-yl)oxy]propyl]pyridine
SMILESCC(C)(C)CCC1CCN(CC2CCNCC2)CC1.CC(C)(C)CCCCN1C[C@H]2C[C@@H]1CN2C(C)(C)C.CC(C)(C)CCCN1CC(CN2CCN(C(C)(C)C)CC2)C1.CC(C)(C)N1CCN(C2CCC(CCO)C2)CC1.CC(C)(C)OC1CC(OCN2CCN(C(C)(C)C)CC2)C1.CC(C)(C)OCC1CCC(CN2CCNCC2)C1.CC(C)(C)OCCCc1ccc(OC(C)(C)C)cn1.CC(C)(C)OCCN1CC(COc2cnc(C(C)(C)C)cn2)C1.CC(C)(C)OCCN1CCC(N2CCC(C(C)(C)C)CC2)CC1.CC(C)(C)OCCN1CCN(c2ccc(OC(C)(C)C)cn2)CC1.CC(C)(C)OCCN1CCN(c2cnc(C(C)(C)C)cn2)CC1.CC(C)(C)OCCN1CCN(c2ncc(OC(C)(C)C)cn2)CC1.CC(C)C.CC(C)C.CC(C)C
InChIInChI=1S/C20H40N2O.C19H33N3O2.C19H39N3.C18H32N4O2.C18H32N4O.C18H31N3O2.C17H34N2O2.2C17H34N2.C16H27NO2.2C15H30N2O.3C4H10/c1-19(2,3)17-7-13-22(14-8-17)18-9-11-21(12-10-18)15-16-23-20(4,5)6;1-18(2,3)23-14-13-21-9-11-22(12-10-21)17-8-7-16(15-20-17)24-19(4,5)6;1-18(2,3)8-7-9-21-15-17(16-21)14-20-10-12-22(13-11-20)19(4,5)6;1-17(2,3)23-12-11-21-7-9-22(10-8-21)16-19-13-15(14-20-16)24-18(4,5)6;1-17(2,3)15-13-20-16(14-19-15)22-9-7-21(8-10-22)11-12-23-18(4,5)6;1-17(2,3)15-9-20-16(10-19-15)22-13-14-11-21(12-14)7-8-23-18(4,5)6;1-16(2,3)19-9-7-18(8-10-19)13-20-14-11-15(12-14)21-17(4,5)6;1-17(2,3)9-4-15-7-12-19(13-8-15)14-16-5-10-18-11-6-16;1-16(2,3)9-7-8-10-18-12-15-11-14(18)13-19(15)17(4,5)6;1-15(2,3)18-11-7-8-13-9-10-14(12-17-13)19-16(4,5)6;1-15(2,3)17-9-7-16(8-10-17)14-5-4-13(12-14)6-11-18;1-15(2,3)18-12-14-5-4-13(10-14)11-17-8-6-16-7-9-17;3*1-4(2)3/h17-18H,7-16H2,1-6H3;7-8,15H,9-14H2,1-6H3;17H,7-16H2,1-6H3;13-14H,7-12H2,1-6H3;13-14H,7-12H2,1-6H3;9-10,14H,7-8,11-13H2,1-6H3;14-15H,7-13H2,1-6H3;15-16,18H,4-14H2,1-3H3;14-15H,7-13H2,1-6H3;9-10,12H,7-8,11H2,1-6H3;13-14,18H,4-12H2,1-3H3;13-14,16H,4-12H2,1-3H3;3*4H,1-3H3/t;;;;;;;;14-,15-;;;;;;/m........1....../s1
InChIKeyBXUJRBSUVAFWEM-NVOAOZCCSA-N
MW3728.03 g/mol
LogP41.66
Rot. Bonds53

About (1R,4R)-2-tert-butyl-5-(5,5-dimethylhexyl)-2,5-diazabicyclo[2.2.1]heptane;1-tert-butyl-4-[[1-(4,4-dimethylpentyl)azetidin-3-yl]methyl]piperazine;1-tert-butyl-4-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxymethyl]piperazine;2-tert-butyl-5-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]azetidin-3-yl]methoxy]pyrazine;2-tert-butyl-5-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pyrazine;4-tert-butyl-1-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]piperidine;2-[3-(4-tert-butylpiperazin-1-yl)cyclopentyl]ethanol;4-(3,3-dimethylbutyl)-1-(piperidin-4-ylmethyl)piperidine;tris(2-methylpropane);1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4-[5-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]piperazine;1-[[3-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl]methyl]piperazine;5-[(2-methylpropan-2-yl)oxy]-2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pyrimidine;5-[(2-methylpropan-2-yl)oxy]-2-[3-[(2-methylpropan-2-yl)oxy]propyl]pyridine

(1R,4R)-2-tert-butyl-5-(5,5-dimethylhexyl)-2,5-diazabicyclo[2.2.1]heptane;1-tert-butyl-4-[[1-(4,4-dimethylpentyl)azetidin-3-yl]methyl]piperazine;1-tert-butyl-4-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxymethyl]piperazine;2-tert-butyl-5-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]azetidin-3-yl]methoxy]pyrazine;2-tert-butyl-5-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pyrazine;4-tert-butyl-1-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]piperidine;2-[3-(4-tert-butylpiperazin-1-yl)cyclopentyl]ethanol;4-(3,3-dimethylbutyl)-1-(piperidin-4-ylmethyl)piperidine;tris(2-methylpropane);1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4-[5-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]piperazine;1-[[3-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl]methyl]piperazine;5-[(2-methylpropan-2-yl)oxy]-2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pyrimidine;5-[(2-methylpropan-2-yl)oxy]-2-[3-[(2-methylpropan-2-yl)oxy]propyl]pyridine (PubChem CID 157495606) has the molecular formula C221H426N30O14 and a molecular weight of 3728.03 g/mol. Its IUPAC name is (1R,4R)-2-tert-butyl-5-(5,5-dimethylhexyl)-2,5-diazabicyclo[2.2.1]heptane;1-tert-butyl-4-[[1-(4,4-dimethylpentyl)azetidin-3-yl]methyl]piperazine;1-tert-butyl-4-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxymethyl]piperazine;2-tert-butyl-5-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]azetidin-3-yl]methoxy]pyrazine;2-tert-butyl-5-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pyrazine;4-tert-butyl-1-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]piperidine;2-[3-(4-tert-butylpiperazin-1-yl)cyclopentyl]ethanol;4-(3,3-dimethylbutyl)-1-(piperidin-4-ylmethyl)piperidine;tris(2-methylpropane);1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4-[5-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]piperazine;1-[[3-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl]methyl]piperazine;5-[(2-methylpropan-2-yl)oxy]-2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pyrimidine;5-[(2-methylpropan-2-yl)oxy]-2-[3-[(2-methylpropan-2-yl)oxy]propyl]pyridine.

Molecular Properties

Compound Name(1R,4R)-2-tert-butyl-5-(5,5-dimethylhexyl)-2,5-diazabicyclo[2.2.1]heptane;1-tert-butyl-4-[[1-(4,4-dimethylpentyl)azetidin-3-yl]methyl]piperazine;1-tert-butyl-4-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxymethyl]piperazine;2-tert-butyl-5-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]azetidin-3-yl]methoxy]pyrazine;2-tert-butyl-5-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pyrazine;4-tert-butyl-1-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]piperidine;2-[3-(4-tert-butylpiperazin-1-yl)cyclopentyl]ethanol;4-(3,3-dimethylbutyl)-1-(piperidin-4-ylmethyl)piperidine;tris(2-methylpropane);1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4-[5-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]piperazine;1-[[3-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl]methyl]piperazine;5-[(2-methylpropan-2-yl)oxy]-2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pyrimidine;5-[(2-methylpropan-2-yl)oxy]-2-[3-[(2-methylpropan-2-yl)oxy]propyl]pyridine
PubChem CID157495606
Molecular FormulaC221H426N30O14
Molecular Weight3728.03 g/mol
Exact Mass3725.35
IUPAC Name(1R,4R)-2-tert-butyl-5-(5,5-dimethylhexyl)-2,5-diazabicyclo[2.2.1]heptane;1-tert-butyl-4-[[1-(4,4-dimethylpentyl)azetidin-3-yl]methyl]piperazine;1-tert-butyl-4-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxymethyl]piperazine;2-tert-butyl-5-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]azetidin-3-yl]methoxy]pyrazine;2-tert-butyl-5-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pyrazine;4-tert-butyl-1-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]piperidine;2-[3-(4-tert-butylpiperazin-1-yl)cyclopentyl]ethanol;4-(3,3-dimethylbutyl)-1-(piperidin-4-ylmethyl)piperidine;tris(2-methylpropane);1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4-[5-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]piperazine;1-[[3-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl]methyl]piperazine;5-[(2-methylpropan-2-yl)oxy]-2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pyrimidine;5-[(2-methylpropan-2-yl)oxy]-2-[3-[(2-methylpropan-2-yl)oxy]propyl]pyridine
SMILESCC(C)(C)CCC1CCN(CC2CCNCC2)CC1.CC(C)(C)CCCCN1C[C@H]2C[C@@H]1CN2C(C)(C)C.CC(C)(C)CCCN1CC(CN2CCN(C(C)(C)C)CC2)C1.CC(C)(C)N1CCN(C2CCC(CCO)C2)CC1.CC(C)(C)OC1CC(OCN2CCN(C(C)(C)C)CC2)C1.CC(C)(C)OCC1CCC(CN2CCNCC2)C1.CC(C)(C)OCCCc1ccc(OC(C)(C)C)cn1.CC(C)(C)OCCN1CC(COc2cnc(C(C)(C)C)cn2)C1.CC(C)(C)OCCN1CCC(N2CCC(C(C)(C)C)CC2)CC1.CC(C)(C)OCCN1CCN(c2ccc(OC(C)(C)C)cn2)CC1.CC(C)(C)OCCN1CCN(c2cnc(C(C)(C)C)cn2)CC1.CC(C)(C)OCCN1CCN(c2ncc(OC(C)(C)C)cn2)CC1.CC(C)C.CC(C)C.CC(C)C
InChIInChI=1S/C20H40N2O.C19H33N3O2.C19H39N3.C18H32N4O2.C18H32N4O.C18H31N3O2.C17H34N2O2.2C17H34N2.C16H27NO2.2C15H30N2O.3C4H10/c1-19(2,3)17-7-13-22(14-8-17)18-9-11-21(12-10-18)15-16-23-20(4,5)6;1-18(2,3)23-14-13-21-9-11-22(12-10-21)17-8-7-16(15-20-17)24-19(4,5)6;1-18(2,3)8-7-9-21-15-17(16-21)14-20-10-12-22(13-11-20)19(4,5)6;1-17(2,3)23-12-11-21-7-9-22(10-8-21)16-19-13-15(14-20-16)24-18(4,5)6;1-17(2,3)15-13-20-16(14-19-15)22-9-7-21(8-10-22)11-12-23-18(4,5)6;1-17(2,3)15-9-20-16(10-19-15)22-13-14-11-21(12-14)7-8-23-18(4,5)6;1-16(2,3)19-9-7-18(8-10-19)13-20-14-11-15(12-14)21-17(4,5)6;1-17(2,3)9-4-15-7-12-19(13-8-15)14-16-5-10-18-11-6-16;1-16(2,3)9-7-8-10-18-12-15-11-14(18)13-19(15)17(4,5)6;1-15(2,3)18-11-7-8-13-9-10-14(12-17-13)19-16(4,5)6;1-15(2,3)17-9-7-16(8-10-17)14-5-4-13(12-14)6-11-18;1-15(2,3)18-12-14-5-4-13(10-14)11-17-8-6-16-7-9-17;3*1-4(2)3/h17-18H,7-16H2,1-6H3;7-8,15H,9-14H2,1-6H3;17H,7-16H2,1-6H3;13-14H,7-12H2,1-6H3;13-14H,7-12H2,1-6H3;9-10,14H,7-8,11-13H2,1-6H3;14-15H,7-13H2,1-6H3;15-16,18H,4-14H2,1-3H3;14-15H,7-13H2,1-6H3;9-10,12H,7-8,11H2,1-6H3;13-14,18H,4-12H2,1-3H3;13-14,16H,4-12H2,1-3H3;3*4H,1-3H3/t;;;;;;;;14-,15-;;;;;;/m........1....../s1
InChIKeyBXUJRBSUVAFWEM-NVOAOZCCSA-N
XLogP41.66
TPSA332.20 Ų
H-Bond Donors3
H-Bond Acceptors44
Rotatable Bonds53
Heavy Atoms265
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003728.03
LogP ≤ 541.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

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

Analyze (1R,4R)-2-tert-butyl-5-(5,5-dimethylhexyl)-2,5-diazabicyclo[2.2.1]heptane;1-tert-butyl-4-[[1-(4,4-dimethylpentyl)azetidin-3-yl]methyl]piperazine;1-tert-butyl-4-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxymethyl]piperazine;2-tert-butyl-5-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]azetidin-3-yl]methoxy]pyrazine;2-tert-butyl-5-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pyrazine;4-tert-butyl-1-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]piperidine;2-[3-(4-tert-butylpiperazin-1-yl)cyclopentyl]ethanol;4-(3,3-dimethylbutyl)-1-(piperidin-4-ylmethyl)piperidine;tris(2-methylpropane);1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4-[5-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]piperazine;1-[[3-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl]methyl]piperazine;5-[(2-methylpropan-2-yl)oxy]-2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pyrimidine;5-[(2-methylpropan-2-yl)oxy]-2-[3-[(2-methylpropan-2-yl)oxy]propyl]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R)-2-tert-butyl-5-(5,5-dimethylhexyl)-2,5-diazabicyclo[2.2.1]heptane;1-tert-butyl-4-[[1-(4,4-dimethylpentyl)azetidin-3-yl]methyl]piperazine;1-tert-butyl-4-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxymethyl]piperazine;2-tert-butyl-5-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]azetidin-3-yl]methoxy]pyrazine;2-tert-butyl-5-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pyrazine;4-tert-butyl-1-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]piperidine;2-[3-(4-tert-butylpiperazin-1-yl)cyclopentyl]ethanol;4-(3,3-dimethylbutyl)-1-(piperidin-4-ylmethyl)piperidine;tris(2-methylpropane);1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4-[5-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]piperazine;1-[[3-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl]methyl]piperazine;5-[(2-methylpropan-2-yl)oxy]-2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pyrimidine;5-[(2-methylpropan-2-yl)oxy]-2-[3-[(2-methylpropan-2-yl)oxy]propyl]pyridine?
The IUPAC name of (1R,4R)-2-tert-butyl-5-(5,5-dimethylhexyl)-2,5-diazabicyclo[2.2.1]heptane;1-tert-butyl-4-[[1-(4,4-dimethylpentyl)azetidin-3-yl]methyl]piperazine;1-tert-butyl-4-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxymethyl]piperazine;2-tert-butyl-5-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]azetidin-3-yl]methoxy]pyrazine;2-tert-butyl-5-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pyrazine;4-tert-butyl-1-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]piperidine;2-[3-(4-tert-butylpiperazin-1-yl)cyclopentyl]ethanol;4-(3,3-dimethylbutyl)-1-(piperidin-4-ylmethyl)piperidine;tris(2-methylpropane);1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4-[5-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]piperazine;1-[[3-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl]methyl]piperazine;5-[(2-methylpropan-2-yl)oxy]-2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pyrimidine;5-[(2-methylpropan-2-yl)oxy]-2-[3-[(2-methylpropan-2-yl)oxy]propyl]pyridine (CID 157495606) is (1R,4R)-2-tert-butyl-5-(5,5-dimethylhexyl)-2,5-diazabicyclo[2.2.1]heptane;1-tert-butyl-4-[[1-(4,4-dimethylpentyl)azetidin-3-yl]methyl]piperazine;1-tert-butyl-4-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxymethyl]piperazine;2-tert-butyl-5-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]azetidin-3-yl]methoxy]pyrazine;2-tert-butyl-5-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pyrazine;4-tert-butyl-1-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]piperidine;2-[3-(4-tert-butylpiperazin-1-yl)cyclopentyl]ethanol;4-(3,3-dimethylbutyl)-1-(piperidin-4-ylmethyl)piperidine;tris(2-methylpropane);1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4-[5-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]piperazine;1-[[3-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl]methyl]piperazine;5-[(2-methylpropan-2-yl)oxy]-2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pyrimidine;5-[(2-methylpropan-2-yl)oxy]-2-[3-[(2-methylpropan-2-yl)oxy]propyl]pyridine.
What is the SMILES notation for (1R,4R)-2-tert-butyl-5-(5,5-dimethylhexyl)-2,5-diazabicyclo[2.2.1]heptane;1-tert-butyl-4-[[1-(4,4-dimethylpentyl)azetidin-3-yl]methyl]piperazine;1-tert-butyl-4-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxymethyl]piperazine;2-tert-butyl-5-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]azetidin-3-yl]methoxy]pyrazine;2-tert-butyl-5-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pyrazine;4-tert-butyl-1-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]piperidine;2-[3-(4-tert-butylpiperazin-1-yl)cyclopentyl]ethanol;4-(3,3-dimethylbutyl)-1-(piperidin-4-ylmethyl)piperidine;tris(2-methylpropane);1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4-[5-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]piperazine;1-[[3-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl]methyl]piperazine;5-[(2-methylpropan-2-yl)oxy]-2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pyrimidine;5-[(2-methylpropan-2-yl)oxy]-2-[3-[(2-methylpropan-2-yl)oxy]propyl]pyridine?
The canonical SMILES for (1R,4R)-2-tert-butyl-5-(5,5-dimethylhexyl)-2,5-diazabicyclo[2.2.1]heptane;1-tert-butyl-4-[[1-(4,4-dimethylpentyl)azetidin-3-yl]methyl]piperazine;1-tert-butyl-4-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxymethyl]piperazine;2-tert-butyl-5-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]azetidin-3-yl]methoxy]pyrazine;2-tert-butyl-5-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pyrazine;4-tert-butyl-1-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]piperidine;2-[3-(4-tert-butylpiperazin-1-yl)cyclopentyl]ethanol;4-(3,3-dimethylbutyl)-1-(piperidin-4-ylmethyl)piperidine;tris(2-methylpropane);1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4-[5-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]piperazine;1-[[3-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl]methyl]piperazine;5-[(2-methylpropan-2-yl)oxy]-2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pyrimidine;5-[(2-methylpropan-2-yl)oxy]-2-[3-[(2-methylpropan-2-yl)oxy]propyl]pyridine is CC(C)(C)CCC1CCN(CC2CCNCC2)CC1.CC(C)(C)CCCCN1C[C@H]2C[C@@H]1CN2C(C)(C)C.CC(C)(C)CCCN1CC(CN2CCN(C(C)(C)C)CC2)C1.CC(C)(C)N1CCN(C2CCC(CCO)C2)CC1.CC(C)(C)OC1CC(OCN2CCN(C(C)(C)C)CC2)C1.CC(C)(C)OCC1CCC(CN2CCNCC2)C1.CC(C)(C)OCCCc1ccc(OC(C)(C)C)cn1.CC(C)(C)OCCN1CC(COc2cnc(C(C)(C)C)cn2)C1.CC(C)(C)OCCN1CCC(N2CCC(C(C)(C)C)CC2)CC1.CC(C)(C)OCCN1CCN(c2ccc(OC(C)(C)C)cn2)CC1.CC(C)(C)OCCN1CCN(c2cnc(C(C)(C)C)cn2)CC1.CC(C)(C)OCCN1CCN(c2ncc(OC(C)(C)C)cn2)CC1.CC(C)C.CC(C)C.CC(C)C.
What is the InChIKey of (1R,4R)-2-tert-butyl-5-(5,5-dimethylhexyl)-2,5-diazabicyclo[2.2.1]heptane;1-tert-butyl-4-[[1-(4,4-dimethylpentyl)azetidin-3-yl]methyl]piperazine;1-tert-butyl-4-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxymethyl]piperazine;2-tert-butyl-5-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]azetidin-3-yl]methoxy]pyrazine;2-tert-butyl-5-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pyrazine;4-tert-butyl-1-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]piperidine;2-[3-(4-tert-butylpiperazin-1-yl)cyclopentyl]ethanol;4-(3,3-dimethylbutyl)-1-(piperidin-4-ylmethyl)piperidine;tris(2-methylpropane);1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4-[5-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]piperazine;1-[[3-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl]methyl]piperazine;5-[(2-methylpropan-2-yl)oxy]-2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pyrimidine;5-[(2-methylpropan-2-yl)oxy]-2-[3-[(2-methylpropan-2-yl)oxy]propyl]pyridine?
The InChIKey is BXUJRBSUVAFWEM-NVOAOZCCSA-N. The full InChI is InChI=1S/C20H40N2O.C19H33N3O2.C19H39N3.C18H32N4O2.C18H32N4O.C18H31N3O2.C17H34N2O2.2C17H34N2.C16H27NO2.2C15H30N2O.3C4H10/c1-19(2,3)17-7-13-22(14-8-17)18-9-11-21(12-10-18)15-16-23-20(4,5)6;1-18(2,3)23-14-13-21-9-11-22(12-10-21)17-8-7-16(15-20-17)24-19(4,5)6;1-18(2,3)8-7-9-21-15-17(16-21)14-20-10-12-22(13-11-20)19(4,5)6;1-17(2,3)23-12-11-21-7-9-22(10-8-21)16-19-13-15(14-20-16)24-18(4,5)6;1-17(2,3)15-13-20-16(14-19-15)22-9-7-21(8-10-22)11-12-23-18(4,5)6;1-17(2,3)15-9-20-16(10-19-15)22-13-14-11-21(12-14)7-8-23-18(4,5)6;1-16(2,3)19-9-7-18(8-10-19)13-20-14-11-15(12-14)21-17(4,5)6;1-17(2,3)9-4-15-7-12-19(13-8-15)14-16-5-10-18-11-6-16;1-16(2,3)9-7-8-10-18-12-15-11-14(18)13-19(15)17(4,5)6;1-15(2,3)18-11-7-8-13-9-10-14(12-17-13)19-16(4,5)6;1-15(2,3)17-9-7-16(8-10-17)14-5-4-13(12-14)6-11-18;1-15(2,3)18-12-14-5-4-13(10-14)11-17-8-6-16-7-9-17;3*1-4(2)3/h17-18H,7-16H2,1-6H3;7-8,15H,9-14H2,1-6H3;17H,7-16H2,1-6H3;13-14H,7-12H2,1-6H3;13-14H,7-12H2,1-6H3;9-10,14H,7-8,11-13H2,1-6H3;14-15H,7-13H2,1-6H3;15-16,18H,4-14H2,1-3H3;14-15H,7-13H2,1-6H3;9-10,12H,7-8,11H2,1-6H3;13-14,18H,4-12H2,1-3H3;13-14,16H,4-12H2,1-3H3;3*4H,1-3H3/t;;;;;;;;14-,15-;;;;;;/m........1....../s1.
What are the key properties of (1R,4R)-2-tert-butyl-5-(5,5-dimethylhexyl)-2,5-diazabicyclo[2.2.1]heptane;1-tert-butyl-4-[[1-(4,4-dimethylpentyl)azetidin-3-yl]methyl]piperazine;1-tert-butyl-4-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxymethyl]piperazine;2-tert-butyl-5-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]azetidin-3-yl]methoxy]pyrazine;2-tert-butyl-5-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pyrazine;4-tert-butyl-1-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]piperidine;2-[3-(4-tert-butylpiperazin-1-yl)cyclopentyl]ethanol;4-(3,3-dimethylbutyl)-1-(piperidin-4-ylmethyl)piperidine;tris(2-methylpropane);1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4-[5-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]piperazine;1-[[3-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl]methyl]piperazine;5-[(2-methylpropan-2-yl)oxy]-2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pyrimidine;5-[(2-methylpropan-2-yl)oxy]-2-[3-[(2-methylpropan-2-yl)oxy]propyl]pyridine?
(1R,4R)-2-tert-butyl-5-(5,5-dimethylhexyl)-2,5-diazabicyclo[2.2.1]heptane;1-tert-butyl-4-[[1-(4,4-dimethylpentyl)azetidin-3-yl]methyl]piperazine;1-tert-butyl-4-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxymethyl]piperazine;2-tert-butyl-5-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]azetidin-3-yl]methoxy]pyrazine;2-tert-butyl-5-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pyrazine;4-tert-butyl-1-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]piperidine;2-[3-(4-tert-butylpiperazin-1-yl)cyclopentyl]ethanol;4-(3,3-dimethylbutyl)-1-(piperidin-4-ylmethyl)piperidine;tris(2-methylpropane);1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4-[5-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]piperazine;1-[[3-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl]methyl]piperazine;5-[(2-methylpropan-2-yl)oxy]-2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pyrimidine;5-[(2-methylpropan-2-yl)oxy]-2-[3-[(2-methylpropan-2-yl)oxy]propyl]pyridine has a molecular weight of 3728.03 g/mol, XLogP of 41.66, 53 rotatable bonds, 3 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-2-tert-butyl-5-(5,5-dimethylhexyl)-2,5-diazabicyclo[2.2.1]heptane;1-tert-butyl-4-[[1-(4,4-dimethylpentyl)azetidin-3-yl]methyl]piperazine;1-tert-butyl-4-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxymethyl]piperazine;2-tert-butyl-5-[[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]azetidin-3-yl]methoxy]pyrazine;2-tert-butyl-5-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pyrazine;4-tert-butyl-1-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]piperidine;2-[3-(4-tert-butylpiperazin-1-yl)cyclopentyl]ethanol;4-(3,3-dimethylbutyl)-1-(piperidin-4-ylmethyl)piperidine;tris(2-methylpropane);1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4-[5-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]piperazine;1-[[3-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl]methyl]piperazine;5-[(2-methylpropan-2-yl)oxy]-2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pyrimidine;5-[(2-methylpropan-2-yl)oxy]-2-[3-[(2-methylpropan-2-yl)oxy]propyl]pyridine is sourced from PubChem (CID 157495606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).