1-tert-butylaziridine;1-methyl-4-propan-2-ylpiperazine;2-propan-2-yl-2-azabicyclo[2.2.1]heptane;3-propan-2-yl-3-azabicyclo[4.1.0]heptane;3-propan-2-yl-3-azabicyclo[3.1.0]hexane;5-propan-2-yl-5-azaspiro[2.4]heptane;2-propan-2-yl-2-azaspiro[4.4]nonane;6-propan-2-yl-6-azaspiro[2.5]octane;1-propan-2-ylazepane;1-propan-2-ylazetidine;1-propan-2-yl-1,4-diazepane;4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine;4-propan-2-yl-3,6-dihydro-2H-pyran;4-propan-2-ylmorpholine;3-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane;8-propan-2-yl-3-oxa-8-azabicyclo[3.2.1]octane;2-propan-2-yl-7-oxa-2-azaspiro[3.5]nonane;7-propan-2-yl-2-oxa-7-azaspiro[3.5]nonane;9-propan-2-yl-3-oxa-9-azaspiro[5.5]undecane;4-propan-2-yloxane;4-propan-2-yl-1,4-oxazepane;1-propan-2-ylpiperazine;1-propan-2-ylpiperidine;4-propan-2-ylpiperidine;1-propan-2-ylpyrrolidine;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine;4-propan-2-yl-1,2,3,6-tetrahydropyridine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide

C244H475N29O12S — CID 159954605

IUPAC1-tert-butylaziridine;1-methyl-4-propan-2-ylpiperazine;2-propan-2-yl-2-azabicyclo[2.2.1]heptane;3-propan-2-yl-3-azabicyclo[4.1.0]heptane;3-propan-2-yl-3-azabicyclo[3.1.0]hexane;5-propan-2-yl-5-azaspiro[2.4]heptane;2-propan-2-yl-2-azaspiro[4.4]nonane;6-propan-2-yl-6-azaspiro[2.5]octane;1-propan-2-ylazepane;1-propan-2-ylazetidine;1-propan-2-yl-1,4-diazepane;4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine;4-propan-2-yl-3,6-dihydro-2H-pyran;4-propan-2-ylmorpholine;3-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane;8-propan-2-yl-3-oxa-8-azabicyclo[3.2.1]octane;2-propan-2-yl-7-oxa-2-azaspiro[3.5]nonane;7-propan-2-yl-2-oxa-7-azaspiro[3.5]nonane;9-propan-2-yl-3-oxa-9-azaspiro[5.5]undecane;4-propan-2-yloxane;4-propan-2-yl-1,4-oxazepane;1-propan-2-ylpiperazine;1-propan-2-ylpiperidine;4-propan-2-ylpiperidine;1-propan-2-ylpyrrolidine;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine;4-propan-2-yl-1,2,3,6-tetrahydropyridine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide
SMILESCC(C)(C)N1CC1.CC(C)C1=CCNCC1.CC(C)C1=CCOCC1.CC(C)C1CCNCC1.CC(C)C1CCOCC1.CC(C)N1C2CCC1COC2.CC(C)N1CC2(CCOCC2)C1.CC(C)N1CC2CC2C1.CC(C)N1CC2CCC(C1)O2.CC(C)N1CC2CCC1C2.CC(C)N1CCC1.CC(C)N1CCC2(CC1)CC2.CC(C)N1CCC2(CC1)COC2.CC(C)N1CCC2(CC2)C1.CC(C)N1CCC2(CCCC2)C1.CC(C)N1CCC2(CCOCC2)CC1.CC(C)N1CCC2CC2C1.CC(C)N1CCCC1.CC(C)N1CCCCC1.CC(C)N1CCCCCC1.CC(C)N1CCCNCC1.CC(C)N1CCCOCC1.CC(C)N1CCN(C)CC1.CC(C)N1CCNCC1.CC(C)N1CCOCC1.CC(C)N1CCOc2ccccc2C1.CC(C)N1CCS(=O)(=O)CC1.CC(C)N1CCc2ccccc2CC1
InChIInChI=1S/C13H19N.C12H23NO.C12H17NO.C11H21N.2C10H19NO.C10H19N.2C9H17NO.3C9H17N.C9H19N.2C8H18N2.C8H17NO.C8H15N.C8H17N.C8H15N.C8H17N.C8H16O.C8H14O.C7H16N2.C7H15NO2S.C7H15NO.C7H15N.2C6H13N/c1-11(2)14-9-7-12-5-3-4-6-13(12)8-10-14;1-11(2)13-7-3-12(4-8-13)5-9-14-10-6-12;1-10(2)13-7-8-14-12-6-4-3-5-11(12)9-13;1-10(2)12-8-7-11(9-12)5-3-4-6-11;1-9(2)11-7-10(8-11)3-5-12-6-4-10;1-9(2)11-5-3-10(4-6-11)7-12-8-10;1-9(2)11-7-5-10(3-4-10)6-8-11;1-7(2)10-8-3-4-9(10)6-11-5-8;1-7(2)10-5-8-3-4-9(6-10)11-8;1-7(2)10-4-3-8-5-9(8)6-10;1-7(2)10-6-8-3-4-9(10)5-8;1-8(2)10-6-5-9(7-10)3-4-9;1-9(2)10-7-5-3-4-6-8-10;1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-6-3-4-9-5-7-10;1-8(2)9-4-3-6-10-7-5-9;1-6(2)9-4-7-3-8(7)5-9;2*1-7(2)8-3-5-9-6-4-8;1-8(2)9-6-4-3-5-7-9;2*1-7(2)8-3-5-9-6-4-8;1-7(2)9-5-3-8-4-6-9;1-7(2)8-3-5-11(9,10)6-4-8;1-7(2)8-3-5-9-6-4-8;1-7(2)8-5-3-4-6-8;1-6(2,3)7-4-5-7;1-6(2)7-4-3-5-7/h3-6,11H,7-10H2,1-2H3;11H,3-10H2,1-2H3;3-6,10H,7-9H2,1-2H3;10H,3-9H2,1-2H3;2*9H,3-8H2,1-2H3;9H,3-8H2,1-2H3;2*7-9H,3-6H2,1-2H3;2*7-9H,3-6H2,1-2H3;8H,3-7H2,1-2H3;9H,3-8H2,1-2H3;8H,4-7H2,1-3H3;8-9H,3-7H2,1-2H3;8H,3-7H2,1-2H3;6-8H,3-5H2,1-2H3;7-9H,3-6H2,1-2H3;3,7,9H,4-6H2,1-2H3;8H,3-7H2,1-2H3;7-8H,3-6H2,1-2H3;3,7H,4-6H2,1-2H3;7-8H,3-6H2,1-2H3;7H,3-6H2,1-2H3;7H,3-6H2,1-2H3;7H,3-6H2,1-2H3;4-5H2,1-3H3;6H,3-5H2,1-2H3
InChIKeyOCNZTHXUDKGZSF-UHFFFAOYSA-N
MW4039.74 g/mol
LogP43.08
Rot. Bonds27

About 1-tert-butylaziridine;1-methyl-4-propan-2-ylpiperazine;2-propan-2-yl-2-azabicyclo[2.2.1]heptane;3-propan-2-yl-3-azabicyclo[4.1.0]heptane;3-propan-2-yl-3-azabicyclo[3.1.0]hexane;5-propan-2-yl-5-azaspiro[2.4]heptane;2-propan-2-yl-2-azaspiro[4.4]nonane;6-propan-2-yl-6-azaspiro[2.5]octane;1-propan-2-ylazepane;1-propan-2-ylazetidine;1-propan-2-yl-1,4-diazepane;4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine;4-propan-2-yl-3,6-dihydro-2H-pyran;4-propan-2-ylmorpholine;3-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane;8-propan-2-yl-3-oxa-8-azabicyclo[3.2.1]octane;2-propan-2-yl-7-oxa-2-azaspiro[3.5]nonane;7-propan-2-yl-2-oxa-7-azaspiro[3.5]nonane;9-propan-2-yl-3-oxa-9-azaspiro[5.5]undecane;4-propan-2-yloxane;4-propan-2-yl-1,4-oxazepane;1-propan-2-ylpiperazine;1-propan-2-ylpiperidine;4-propan-2-ylpiperidine;1-propan-2-ylpyrrolidine;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine;4-propan-2-yl-1,2,3,6-tetrahydropyridine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide

1-tert-butylaziridine;1-methyl-4-propan-2-ylpiperazine;2-propan-2-yl-2-azabicyclo[2.2.1]heptane;3-propan-2-yl-3-azabicyclo[4.1.0]heptane;3-propan-2-yl-3-azabicyclo[3.1.0]hexane;5-propan-2-yl-5-azaspiro[2.4]heptane;2-propan-2-yl-2-azaspiro[4.4]nonane;6-propan-2-yl-6-azaspiro[2.5]octane;1-propan-2-ylazepane;1-propan-2-ylazetidine;1-propan-2-yl-1,4-diazepane;4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine;4-propan-2-yl-3,6-dihydro-2H-pyran;4-propan-2-ylmorpholine;3-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane;8-propan-2-yl-3-oxa-8-azabicyclo[3.2.1]octane;2-propan-2-yl-7-oxa-2-azaspiro[3.5]nonane;7-propan-2-yl-2-oxa-7-azaspiro[3.5]nonane;9-propan-2-yl-3-oxa-9-azaspiro[5.5]undecane;4-propan-2-yloxane;4-propan-2-yl-1,4-oxazepane;1-propan-2-ylpiperazine;1-propan-2-ylpiperidine;4-propan-2-ylpiperidine;1-propan-2-ylpyrrolidine;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine;4-propan-2-yl-1,2,3,6-tetrahydropyridine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide (PubChem CID 159954605) has the molecular formula C244H475N29O12S and a molecular weight of 4039.74 g/mol. Its IUPAC name is 1-tert-butylaziridine;1-methyl-4-propan-2-ylpiperazine;2-propan-2-yl-2-azabicyclo[2.2.1]heptane;3-propan-2-yl-3-azabicyclo[4.1.0]heptane;3-propan-2-yl-3-azabicyclo[3.1.0]hexane;5-propan-2-yl-5-azaspiro[2.4]heptane;2-propan-2-yl-2-azaspiro[4.4]nonane;6-propan-2-yl-6-azaspiro[2.5]octane;1-propan-2-ylazepane;1-propan-2-ylazetidine;1-propan-2-yl-1,4-diazepane;4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine;4-propan-2-yl-3,6-dihydro-2H-pyran;4-propan-2-ylmorpholine;3-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane;8-propan-2-yl-3-oxa-8-azabicyclo[3.2.1]octane;2-propan-2-yl-7-oxa-2-azaspiro[3.5]nonane;7-propan-2-yl-2-oxa-7-azaspiro[3.5]nonane;9-propan-2-yl-3-oxa-9-azaspiro[5.5]undecane;4-propan-2-yloxane;4-propan-2-yl-1,4-oxazepane;1-propan-2-ylpiperazine;1-propan-2-ylpiperidine;4-propan-2-ylpiperidine;1-propan-2-ylpyrrolidine;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine;4-propan-2-yl-1,2,3,6-tetrahydropyridine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name1-tert-butylaziridine;1-methyl-4-propan-2-ylpiperazine;2-propan-2-yl-2-azabicyclo[2.2.1]heptane;3-propan-2-yl-3-azabicyclo[4.1.0]heptane;3-propan-2-yl-3-azabicyclo[3.1.0]hexane;5-propan-2-yl-5-azaspiro[2.4]heptane;2-propan-2-yl-2-azaspiro[4.4]nonane;6-propan-2-yl-6-azaspiro[2.5]octane;1-propan-2-ylazepane;1-propan-2-ylazetidine;1-propan-2-yl-1,4-diazepane;4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine;4-propan-2-yl-3,6-dihydro-2H-pyran;4-propan-2-ylmorpholine;3-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane;8-propan-2-yl-3-oxa-8-azabicyclo[3.2.1]octane;2-propan-2-yl-7-oxa-2-azaspiro[3.5]nonane;7-propan-2-yl-2-oxa-7-azaspiro[3.5]nonane;9-propan-2-yl-3-oxa-9-azaspiro[5.5]undecane;4-propan-2-yloxane;4-propan-2-yl-1,4-oxazepane;1-propan-2-ylpiperazine;1-propan-2-ylpiperidine;4-propan-2-ylpiperidine;1-propan-2-ylpyrrolidine;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine;4-propan-2-yl-1,2,3,6-tetrahydropyridine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide
PubChem CID159954605
Molecular FormulaC244H475N29O12S
Molecular Weight4039.74 g/mol
Exact Mass4036.72
IUPAC Name1-tert-butylaziridine;1-methyl-4-propan-2-ylpiperazine;2-propan-2-yl-2-azabicyclo[2.2.1]heptane;3-propan-2-yl-3-azabicyclo[4.1.0]heptane;3-propan-2-yl-3-azabicyclo[3.1.0]hexane;5-propan-2-yl-5-azaspiro[2.4]heptane;2-propan-2-yl-2-azaspiro[4.4]nonane;6-propan-2-yl-6-azaspiro[2.5]octane;1-propan-2-ylazepane;1-propan-2-ylazetidine;1-propan-2-yl-1,4-diazepane;4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine;4-propan-2-yl-3,6-dihydro-2H-pyran;4-propan-2-ylmorpholine;3-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane;8-propan-2-yl-3-oxa-8-azabicyclo[3.2.1]octane;2-propan-2-yl-7-oxa-2-azaspiro[3.5]nonane;7-propan-2-yl-2-oxa-7-azaspiro[3.5]nonane;9-propan-2-yl-3-oxa-9-azaspiro[5.5]undecane;4-propan-2-yloxane;4-propan-2-yl-1,4-oxazepane;1-propan-2-ylpiperazine;1-propan-2-ylpiperidine;4-propan-2-ylpiperidine;1-propan-2-ylpyrrolidine;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine;4-propan-2-yl-1,2,3,6-tetrahydropyridine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide
SMILESCC(C)(C)N1CC1.CC(C)C1=CCNCC1.CC(C)C1=CCOCC1.CC(C)C1CCNCC1.CC(C)C1CCOCC1.CC(C)N1C2CCC1COC2.CC(C)N1CC2(CCOCC2)C1.CC(C)N1CC2CC2C1.CC(C)N1CC2CCC(C1)O2.CC(C)N1CC2CCC1C2.CC(C)N1CCC1.CC(C)N1CCC2(CC1)CC2.CC(C)N1CCC2(CC1)COC2.CC(C)N1CCC2(CC2)C1.CC(C)N1CCC2(CCCC2)C1.CC(C)N1CCC2(CCOCC2)CC1.CC(C)N1CCC2CC2C1.CC(C)N1CCCC1.CC(C)N1CCCCC1.CC(C)N1CCCCCC1.CC(C)N1CCCNCC1.CC(C)N1CCCOCC1.CC(C)N1CCN(C)CC1.CC(C)N1CCNCC1.CC(C)N1CCOCC1.CC(C)N1CCOc2ccccc2C1.CC(C)N1CCS(=O)(=O)CC1.CC(C)N1CCc2ccccc2CC1
InChIInChI=1S/C13H19N.C12H23NO.C12H17NO.C11H21N.2C10H19NO.C10H19N.2C9H17NO.3C9H17N.C9H19N.2C8H18N2.C8H17NO.C8H15N.C8H17N.C8H15N.C8H17N.C8H16O.C8H14O.C7H16N2.C7H15NO2S.C7H15NO.C7H15N.2C6H13N/c1-11(2)14-9-7-12-5-3-4-6-13(12)8-10-14;1-11(2)13-7-3-12(4-8-13)5-9-14-10-6-12;1-10(2)13-7-8-14-12-6-4-3-5-11(12)9-13;1-10(2)12-8-7-11(9-12)5-3-4-6-11;1-9(2)11-7-10(8-11)3-5-12-6-4-10;1-9(2)11-5-3-10(4-6-11)7-12-8-10;1-9(2)11-7-5-10(3-4-10)6-8-11;1-7(2)10-8-3-4-9(10)6-11-5-8;1-7(2)10-5-8-3-4-9(6-10)11-8;1-7(2)10-4-3-8-5-9(8)6-10;1-7(2)10-6-8-3-4-9(10)5-8;1-8(2)10-6-5-9(7-10)3-4-9;1-9(2)10-7-5-3-4-6-8-10;1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-6-3-4-9-5-7-10;1-8(2)9-4-3-6-10-7-5-9;1-6(2)9-4-7-3-8(7)5-9;2*1-7(2)8-3-5-9-6-4-8;1-8(2)9-6-4-3-5-7-9;2*1-7(2)8-3-5-9-6-4-8;1-7(2)9-5-3-8-4-6-9;1-7(2)8-3-5-11(9,10)6-4-8;1-7(2)8-3-5-9-6-4-8;1-7(2)8-5-3-4-6-8;1-6(2,3)7-4-5-7;1-6(2)7-4-3-5-7/h3-6,11H,7-10H2,1-2H3;11H,3-10H2,1-2H3;3-6,10H,7-9H2,1-2H3;10H,3-9H2,1-2H3;2*9H,3-8H2,1-2H3;9H,3-8H2,1-2H3;2*7-9H,3-6H2,1-2H3;2*7-9H,3-6H2,1-2H3;8H,3-7H2,1-2H3;9H,3-8H2,1-2H3;8H,4-7H2,1-3H3;8-9H,3-7H2,1-2H3;8H,3-7H2,1-2H3;6-8H,3-5H2,1-2H3;7-9H,3-6H2,1-2H3;3,7,9H,4-6H2,1-2H3;8H,3-7H2,1-2H3;7-8H,3-6H2,1-2H3;3,7H,4-6H2,1-2H3;7-8H,3-6H2,1-2H3;7H,3-6H2,1-2H3;7H,3-6H2,1-2H3;7H,3-6H2,1-2H3;4-5H2,1-3H3;6H,3-5H2,1-2H3
InChIKeyOCNZTHXUDKGZSF-UHFFFAOYSA-N
XLogP43.08
TPSA255.33 Ų
H-Bond Donors4
H-Bond Acceptors41
Rotatable Bonds27
Heavy Atoms286
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004039.74
LogP ≤ 543.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-tert-butylaziridine;1-methyl-4-propan-2-ylpiperazine;2-propan-2-yl-2-azabicyclo[2.2.1]heptane;3-propan-2-yl-3-azabicyclo[4.1.0]heptane;3-propan-2-yl-3-azabicyclo[3.1.0]hexane;5-propan-2-yl-5-azaspiro[2.4]heptane;2-propan-2-yl-2-azaspiro[4.4]nonane;6-propan-2-yl-6-azaspiro[2.5]octane;1-propan-2-ylazepane;1-propan-2-ylazetidine;1-propan-2-yl-1,4-diazepane;4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine;4-propan-2-yl-3,6-dihydro-2H-pyran;4-propan-2-ylmorpholine;3-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane;8-propan-2-yl-3-oxa-8-azabicyclo[3.2.1]octane;2-propan-2-yl-7-oxa-2-azaspiro[3.5]nonane;7-propan-2-yl-2-oxa-7-azaspiro[3.5]nonane;9-propan-2-yl-3-oxa-9-azaspiro[5.5]undecane;4-propan-2-yloxane;4-propan-2-yl-1,4-oxazepane;1-propan-2-ylpiperazine;1-propan-2-ylpiperidine;4-propan-2-ylpiperidine;1-propan-2-ylpyrrolidine;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine;4-propan-2-yl-1,2,3,6-tetrahydropyridine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide with MolForge

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What is the IUPAC name of 1-tert-butylaziridine;1-methyl-4-propan-2-ylpiperazine;2-propan-2-yl-2-azabicyclo[2.2.1]heptane;3-propan-2-yl-3-azabicyclo[4.1.0]heptane;3-propan-2-yl-3-azabicyclo[3.1.0]hexane;5-propan-2-yl-5-azaspiro[2.4]heptane;2-propan-2-yl-2-azaspiro[4.4]nonane;6-propan-2-yl-6-azaspiro[2.5]octane;1-propan-2-ylazepane;1-propan-2-ylazetidine;1-propan-2-yl-1,4-diazepane;4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine;4-propan-2-yl-3,6-dihydro-2H-pyran;4-propan-2-ylmorpholine;3-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane;8-propan-2-yl-3-oxa-8-azabicyclo[3.2.1]octane;2-propan-2-yl-7-oxa-2-azaspiro[3.5]nonane;7-propan-2-yl-2-oxa-7-azaspiro[3.5]nonane;9-propan-2-yl-3-oxa-9-azaspiro[5.5]undecane;4-propan-2-yloxane;4-propan-2-yl-1,4-oxazepane;1-propan-2-ylpiperazine;1-propan-2-ylpiperidine;4-propan-2-ylpiperidine;1-propan-2-ylpyrrolidine;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine;4-propan-2-yl-1,2,3,6-tetrahydropyridine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 1-tert-butylaziridine;1-methyl-4-propan-2-ylpiperazine;2-propan-2-yl-2-azabicyclo[2.2.1]heptane;3-propan-2-yl-3-azabicyclo[4.1.0]heptane;3-propan-2-yl-3-azabicyclo[3.1.0]hexane;5-propan-2-yl-5-azaspiro[2.4]heptane;2-propan-2-yl-2-azaspiro[4.4]nonane;6-propan-2-yl-6-azaspiro[2.5]octane;1-propan-2-ylazepane;1-propan-2-ylazetidine;1-propan-2-yl-1,4-diazepane;4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine;4-propan-2-yl-3,6-dihydro-2H-pyran;4-propan-2-ylmorpholine;3-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane;8-propan-2-yl-3-oxa-8-azabicyclo[3.2.1]octane;2-propan-2-yl-7-oxa-2-azaspiro[3.5]nonane;7-propan-2-yl-2-oxa-7-azaspiro[3.5]nonane;9-propan-2-yl-3-oxa-9-azaspiro[5.5]undecane;4-propan-2-yloxane;4-propan-2-yl-1,4-oxazepane;1-propan-2-ylpiperazine;1-propan-2-ylpiperidine;4-propan-2-ylpiperidine;1-propan-2-ylpyrrolidine;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine;4-propan-2-yl-1,2,3,6-tetrahydropyridine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide (CID 159954605) is 1-tert-butylaziridine;1-methyl-4-propan-2-ylpiperazine;2-propan-2-yl-2-azabicyclo[2.2.1]heptane;3-propan-2-yl-3-azabicyclo[4.1.0]heptane;3-propan-2-yl-3-azabicyclo[3.1.0]hexane;5-propan-2-yl-5-azaspiro[2.4]heptane;2-propan-2-yl-2-azaspiro[4.4]nonane;6-propan-2-yl-6-azaspiro[2.5]octane;1-propan-2-ylazepane;1-propan-2-ylazetidine;1-propan-2-yl-1,4-diazepane;4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine;4-propan-2-yl-3,6-dihydro-2H-pyran;4-propan-2-ylmorpholine;3-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane;8-propan-2-yl-3-oxa-8-azabicyclo[3.2.1]octane;2-propan-2-yl-7-oxa-2-azaspiro[3.5]nonane;7-propan-2-yl-2-oxa-7-azaspiro[3.5]nonane;9-propan-2-yl-3-oxa-9-azaspiro[5.5]undecane;4-propan-2-yloxane;4-propan-2-yl-1,4-oxazepane;1-propan-2-ylpiperazine;1-propan-2-ylpiperidine;4-propan-2-ylpiperidine;1-propan-2-ylpyrrolidine;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine;4-propan-2-yl-1,2,3,6-tetrahydropyridine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 1-tert-butylaziridine;1-methyl-4-propan-2-ylpiperazine;2-propan-2-yl-2-azabicyclo[2.2.1]heptane;3-propan-2-yl-3-azabicyclo[4.1.0]heptane;3-propan-2-yl-3-azabicyclo[3.1.0]hexane;5-propan-2-yl-5-azaspiro[2.4]heptane;2-propan-2-yl-2-azaspiro[4.4]nonane;6-propan-2-yl-6-azaspiro[2.5]octane;1-propan-2-ylazepane;1-propan-2-ylazetidine;1-propan-2-yl-1,4-diazepane;4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine;4-propan-2-yl-3,6-dihydro-2H-pyran;4-propan-2-ylmorpholine;3-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane;8-propan-2-yl-3-oxa-8-azabicyclo[3.2.1]octane;2-propan-2-yl-7-oxa-2-azaspiro[3.5]nonane;7-propan-2-yl-2-oxa-7-azaspiro[3.5]nonane;9-propan-2-yl-3-oxa-9-azaspiro[5.5]undecane;4-propan-2-yloxane;4-propan-2-yl-1,4-oxazepane;1-propan-2-ylpiperazine;1-propan-2-ylpiperidine;4-propan-2-ylpiperidine;1-propan-2-ylpyrrolidine;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine;4-propan-2-yl-1,2,3,6-tetrahydropyridine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 1-tert-butylaziridine;1-methyl-4-propan-2-ylpiperazine;2-propan-2-yl-2-azabicyclo[2.2.1]heptane;3-propan-2-yl-3-azabicyclo[4.1.0]heptane;3-propan-2-yl-3-azabicyclo[3.1.0]hexane;5-propan-2-yl-5-azaspiro[2.4]heptane;2-propan-2-yl-2-azaspiro[4.4]nonane;6-propan-2-yl-6-azaspiro[2.5]octane;1-propan-2-ylazepane;1-propan-2-ylazetidine;1-propan-2-yl-1,4-diazepane;4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine;4-propan-2-yl-3,6-dihydro-2H-pyran;4-propan-2-ylmorpholine;3-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane;8-propan-2-yl-3-oxa-8-azabicyclo[3.2.1]octane;2-propan-2-yl-7-oxa-2-azaspiro[3.5]nonane;7-propan-2-yl-2-oxa-7-azaspiro[3.5]nonane;9-propan-2-yl-3-oxa-9-azaspiro[5.5]undecane;4-propan-2-yloxane;4-propan-2-yl-1,4-oxazepane;1-propan-2-ylpiperazine;1-propan-2-ylpiperidine;4-propan-2-ylpiperidine;1-propan-2-ylpyrrolidine;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine;4-propan-2-yl-1,2,3,6-tetrahydropyridine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide is CC(C)(C)N1CC1.CC(C)C1=CCNCC1.CC(C)C1=CCOCC1.CC(C)C1CCNCC1.CC(C)C1CCOCC1.CC(C)N1C2CCC1COC2.CC(C)N1CC2(CCOCC2)C1.CC(C)N1CC2CC2C1.CC(C)N1CC2CCC(C1)O2.CC(C)N1CC2CCC1C2.CC(C)N1CCC1.CC(C)N1CCC2(CC1)CC2.CC(C)N1CCC2(CC1)COC2.CC(C)N1CCC2(CC2)C1.CC(C)N1CCC2(CCCC2)C1.CC(C)N1CCC2(CCOCC2)CC1.CC(C)N1CCC2CC2C1.CC(C)N1CCCC1.CC(C)N1CCCCC1.CC(C)N1CCCCCC1.CC(C)N1CCCNCC1.CC(C)N1CCCOCC1.CC(C)N1CCN(C)CC1.CC(C)N1CCNCC1.CC(C)N1CCOCC1.CC(C)N1CCOc2ccccc2C1.CC(C)N1CCS(=O)(=O)CC1.CC(C)N1CCc2ccccc2CC1.
What is the InChIKey of 1-tert-butylaziridine;1-methyl-4-propan-2-ylpiperazine;2-propan-2-yl-2-azabicyclo[2.2.1]heptane;3-propan-2-yl-3-azabicyclo[4.1.0]heptane;3-propan-2-yl-3-azabicyclo[3.1.0]hexane;5-propan-2-yl-5-azaspiro[2.4]heptane;2-propan-2-yl-2-azaspiro[4.4]nonane;6-propan-2-yl-6-azaspiro[2.5]octane;1-propan-2-ylazepane;1-propan-2-ylazetidine;1-propan-2-yl-1,4-diazepane;4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine;4-propan-2-yl-3,6-dihydro-2H-pyran;4-propan-2-ylmorpholine;3-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane;8-propan-2-yl-3-oxa-8-azabicyclo[3.2.1]octane;2-propan-2-yl-7-oxa-2-azaspiro[3.5]nonane;7-propan-2-yl-2-oxa-7-azaspiro[3.5]nonane;9-propan-2-yl-3-oxa-9-azaspiro[5.5]undecane;4-propan-2-yloxane;4-propan-2-yl-1,4-oxazepane;1-propan-2-ylpiperazine;1-propan-2-ylpiperidine;4-propan-2-ylpiperidine;1-propan-2-ylpyrrolidine;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine;4-propan-2-yl-1,2,3,6-tetrahydropyridine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide?
The InChIKey is OCNZTHXUDKGZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N.C12H23NO.C12H17NO.C11H21N.2C10H19NO.C10H19N.2C9H17NO.3C9H17N.C9H19N.2C8H18N2.C8H17NO.C8H15N.C8H17N.C8H15N.C8H17N.C8H16O.C8H14O.C7H16N2.C7H15NO2S.C7H15NO.C7H15N.2C6H13N/c1-11(2)14-9-7-12-5-3-4-6-13(12)8-10-14;1-11(2)13-7-3-12(4-8-13)5-9-14-10-6-12;1-10(2)13-7-8-14-12-6-4-3-5-11(12)9-13;1-10(2)12-8-7-11(9-12)5-3-4-6-11;1-9(2)11-7-10(8-11)3-5-12-6-4-10;1-9(2)11-5-3-10(4-6-11)7-12-8-10;1-9(2)11-7-5-10(3-4-10)6-8-11;1-7(2)10-8-3-4-9(10)6-11-5-8;1-7(2)10-5-8-3-4-9(6-10)11-8;1-7(2)10-4-3-8-5-9(8)6-10;1-7(2)10-6-8-3-4-9(10)5-8;1-8(2)10-6-5-9(7-10)3-4-9;1-9(2)10-7-5-3-4-6-8-10;1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-6-3-4-9-5-7-10;1-8(2)9-4-3-6-10-7-5-9;1-6(2)9-4-7-3-8(7)5-9;2*1-7(2)8-3-5-9-6-4-8;1-8(2)9-6-4-3-5-7-9;2*1-7(2)8-3-5-9-6-4-8;1-7(2)9-5-3-8-4-6-9;1-7(2)8-3-5-11(9,10)6-4-8;1-7(2)8-3-5-9-6-4-8;1-7(2)8-5-3-4-6-8;1-6(2,3)7-4-5-7;1-6(2)7-4-3-5-7/h3-6,11H,7-10H2,1-2H3;11H,3-10H2,1-2H3;3-6,10H,7-9H2,1-2H3;10H,3-9H2,1-2H3;2*9H,3-8H2,1-2H3;9H,3-8H2,1-2H3;2*7-9H,3-6H2,1-2H3;2*7-9H,3-6H2,1-2H3;8H,3-7H2,1-2H3;9H,3-8H2,1-2H3;8H,4-7H2,1-3H3;8-9H,3-7H2,1-2H3;8H,3-7H2,1-2H3;6-8H,3-5H2,1-2H3;7-9H,3-6H2,1-2H3;3,7,9H,4-6H2,1-2H3;8H,3-7H2,1-2H3;7-8H,3-6H2,1-2H3;3,7H,4-6H2,1-2H3;7-8H,3-6H2,1-2H3;7H,3-6H2,1-2H3;7H,3-6H2,1-2H3;7H,3-6H2,1-2H3;4-5H2,1-3H3;6H,3-5H2,1-2H3.
What are the key properties of 1-tert-butylaziridine;1-methyl-4-propan-2-ylpiperazine;2-propan-2-yl-2-azabicyclo[2.2.1]heptane;3-propan-2-yl-3-azabicyclo[4.1.0]heptane;3-propan-2-yl-3-azabicyclo[3.1.0]hexane;5-propan-2-yl-5-azaspiro[2.4]heptane;2-propan-2-yl-2-azaspiro[4.4]nonane;6-propan-2-yl-6-azaspiro[2.5]octane;1-propan-2-ylazepane;1-propan-2-ylazetidine;1-propan-2-yl-1,4-diazepane;4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine;4-propan-2-yl-3,6-dihydro-2H-pyran;4-propan-2-ylmorpholine;3-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane;8-propan-2-yl-3-oxa-8-azabicyclo[3.2.1]octane;2-propan-2-yl-7-oxa-2-azaspiro[3.5]nonane;7-propan-2-yl-2-oxa-7-azaspiro[3.5]nonane;9-propan-2-yl-3-oxa-9-azaspiro[5.5]undecane;4-propan-2-yloxane;4-propan-2-yl-1,4-oxazepane;1-propan-2-ylpiperazine;1-propan-2-ylpiperidine;4-propan-2-ylpiperidine;1-propan-2-ylpyrrolidine;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine;4-propan-2-yl-1,2,3,6-tetrahydropyridine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide?
1-tert-butylaziridine;1-methyl-4-propan-2-ylpiperazine;2-propan-2-yl-2-azabicyclo[2.2.1]heptane;3-propan-2-yl-3-azabicyclo[4.1.0]heptane;3-propan-2-yl-3-azabicyclo[3.1.0]hexane;5-propan-2-yl-5-azaspiro[2.4]heptane;2-propan-2-yl-2-azaspiro[4.4]nonane;6-propan-2-yl-6-azaspiro[2.5]octane;1-propan-2-ylazepane;1-propan-2-ylazetidine;1-propan-2-yl-1,4-diazepane;4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine;4-propan-2-yl-3,6-dihydro-2H-pyran;4-propan-2-ylmorpholine;3-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane;8-propan-2-yl-3-oxa-8-azabicyclo[3.2.1]octane;2-propan-2-yl-7-oxa-2-azaspiro[3.5]nonane;7-propan-2-yl-2-oxa-7-azaspiro[3.5]nonane;9-propan-2-yl-3-oxa-9-azaspiro[5.5]undecane;4-propan-2-yloxane;4-propan-2-yl-1,4-oxazepane;1-propan-2-ylpiperazine;1-propan-2-ylpiperidine;4-propan-2-ylpiperidine;1-propan-2-ylpyrrolidine;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine;4-propan-2-yl-1,2,3,6-tetrahydropyridine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide has a molecular weight of 4039.74 g/mol, XLogP of 43.08, 27 rotatable bonds, 4 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylaziridine;1-methyl-4-propan-2-ylpiperazine;2-propan-2-yl-2-azabicyclo[2.2.1]heptane;3-propan-2-yl-3-azabicyclo[4.1.0]heptane;3-propan-2-yl-3-azabicyclo[3.1.0]hexane;5-propan-2-yl-5-azaspiro[2.4]heptane;2-propan-2-yl-2-azaspiro[4.4]nonane;6-propan-2-yl-6-azaspiro[2.5]octane;1-propan-2-ylazepane;1-propan-2-ylazetidine;1-propan-2-yl-1,4-diazepane;4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine;4-propan-2-yl-3,6-dihydro-2H-pyran;4-propan-2-ylmorpholine;3-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane;8-propan-2-yl-3-oxa-8-azabicyclo[3.2.1]octane;2-propan-2-yl-7-oxa-2-azaspiro[3.5]nonane;7-propan-2-yl-2-oxa-7-azaspiro[3.5]nonane;9-propan-2-yl-3-oxa-9-azaspiro[5.5]undecane;4-propan-2-yloxane;4-propan-2-yl-1,4-oxazepane;1-propan-2-ylpiperazine;1-propan-2-ylpiperidine;4-propan-2-ylpiperidine;1-propan-2-ylpyrrolidine;3-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepine;4-propan-2-yl-1,2,3,6-tetrahydropyridine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 159954605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).