5-tert-butyl-1-methylpyrazole;1-[(3-tert-butylphenyl)methyl]piperidine;2-(3,3-dimethylbutyl)-2-azabicyclo[2.2.1]heptane;1-(3,3-dimethylbutyl)imidazole;4-(3,3-dimethylbutyl)-1-methylidene-1,4-thiazinane 1-oxide;1-(3,3-dimethylbutyl)piperidine;1-(3,3-dimethylbutyl)-1,2,4-triazole;(1S,4R)-2-(4,4-dimethylpentyl)-2-azabicyclo[2.2.1]heptane;3-(4,4-dimethylpentyl)-3-azabicyclo[3.1.0]hexane;1-(4,4-dimethylpentyl)azepane;1-(4,4-dimethylpentyl)-4-methylpiperazine;4-(4,4-dimethylpentyl)morpholine;(1S,4S)-5-(4,4-dimethylpentyl)-2-oxa-5-azabicyclo[2.2.1]heptane;1-(4,4-dimethylpentyl)piperidine;3,3-dimethyl-2-(piperidin-1-ylmethyl)butan-1-ol;(2S)-4,4-dimethyl-1-piperidin-1-ylpentan-2-ol;4,4-dimethyl-1-piperidin-1-ylpentan-2-ol;(2S)-2-(2,2-dimethylpropyl)-1-azabicyclo[2.2.1]heptane;8-(2,2-dimethylpropyl)-6-fluoro-6-methyl-2,3,5,7-tetrahydro-1H-pyrrolizine;1-(3,4,4-trimethylpentyl)piperidine

C233H458FN25O6S — CID 160649556

IUPAC5-tert-butyl-1-methylpyrazole;1-[(3-tert-butylphenyl)methyl]piperidine;2-(3,3-dimethylbutyl)-2-azabicyclo[2.2.1]heptane;1-(3,3-dimethylbutyl)imidazole;4-(3,3-dimethylbutyl)-1-methylidene-1,4-thiazinane 1-oxide;1-(3,3-dimethylbutyl)piperidine;1-(3,3-dimethylbutyl)-1,2,4-triazole;(1S,4R)-2-(4,4-dimethylpentyl)-2-azabicyclo[2.2.1]heptane;3-(4,4-dimethylpentyl)-3-azabicyclo[3.1.0]hexane;1-(4,4-dimethylpentyl)azepane;1-(4,4-dimethylpentyl)-4-methylpiperazine;4-(4,4-dimethylpentyl)morpholine;(1S,4S)-5-(4,4-dimethylpentyl)-2-oxa-5-azabicyclo[2.2.1]heptane;1-(4,4-dimethylpentyl)piperidine;3,3-dimethyl-2-(piperidin-1-ylmethyl)butan-1-ol;(2S)-4,4-dimethyl-1-piperidin-1-ylpentan-2-ol;4,4-dimethyl-1-piperidin-1-ylpentan-2-ol;(2S)-2-(2,2-dimethylpropyl)-1-azabicyclo[2.2.1]heptane;8-(2,2-dimethylpropyl)-6-fluoro-6-methyl-2,3,5,7-tetrahydro-1H-pyrrolizine;1-(3,4,4-trimethylpentyl)piperidine
SMILESC=S1(=O)CCN(CCC(C)(C)C)CC1.CC(C)(C)C(CO)CN1CCCCC1.CC(C)(C)CC(O)CN1CCCCC1.CC(C)(C)CC12CCCN1CC(C)(F)C2.CC(C)(C)CCCN1CC2CC2C1.CC(C)(C)CCCN1CCCCC1.CC(C)(C)CCCN1CCCCCC1.CC(C)(C)CCCN1CCOCC1.CC(C)(C)CCCN1C[C@@H]2CC[C@H]1C2.CC(C)(C)CCCN1C[C@@H]2C[C@H]1CO2.CC(C)(C)CCN1CC2CCC1C2.CC(C)(C)CCN1CCCCC1.CC(C)(C)CCn1ccnc1.CC(C)(C)CCn1cncn1.CC(C)(C)C[C@@H]1CC2CCN1C2.CC(C)(C)C[C@H](O)CN1CCCCC1.CC(C)(C)c1cccc(CN2CCCCC2)c1.CC(CCN1CCCCC1)C(C)(C)C.CN1CCN(CCCC(C)(C)C)CC1.Cn1nccc1C(C)(C)C
InChIInChI=1S/C16H25N.C13H24FN.C13H25N.2C13H27N.C12H26N2.C12H23NO.3C12H25NO.2C12H23N.C12H25N.C11H23NOS.C11H23NO.C11H21N.C11H23N.C9H16N2.C8H15N3.C8H14N2/c1-16(2,3)15-9-7-8-14(12-15)13-17-10-5-4-6-11-17;1-11(2,3)8-13-6-5-7-15(13)10-12(4,14)9-13;1-13(2,3)7-4-8-14-10-11-5-6-12(14)9-11;1-12(13(2,3)4)8-11-14-9-6-5-7-10-14;1-13(2,3)9-8-12-14-10-6-4-5-7-11-14;1-12(2,3)6-5-7-14-10-8-13(4)9-11-14;1-12(2,3)5-4-6-13-8-11-7-10(13)9-14-11;1-12(2,3)11(10-14)9-13-7-5-4-6-8-13;2*1-12(2,3)9-11(14)10-13-7-5-4-6-8-13;1-12(2,3)6-7-13-9-10-4-5-11(13)8-10;1-12(2,3)5-4-6-13-8-10-7-11(10)9-13;1-12(2,3)8-7-11-13-9-5-4-6-10-13;1-11(2,3)5-6-12-7-9-14(4,13)10-8-12;1-11(2,3)5-4-6-12-7-9-13-10-8-12;1-11(2,3)7-10-6-9-4-5-12(10)8-9;1-11(2,3)7-10-12-8-5-4-6-9-12;1-9(2,3)4-6-11-7-5-10-8-11;1-8(2,3)4-5-11-7-9-6-10-11;1-8(2,3)7-5-6-9-10(7)4/h7-9,12H,4-6,10-11,13H2,1-3H3;5-10H2,1-4H3;11-12H,4-10H2,1-3H3;12H,5-11H2,1-4H3;4-12H2,1-3H3;5-11H2,1-4H3;10-11H,4-9H2,1-3H3;3*11,14H,4-10H2,1-3H3;2*10-11H,4-9H2,1-3H3;4-11H2,1-3H3;4-10H2,1-3H3;4-10H2,1-3H3;9-10H,4-8H2,1-3H3;4-10H2,1-3H3;5,7-8H,4,6H2,1-3H3;6-7H,4-5H2,1-3H3;5-6H,1-4H3/t;;11-,12+;;;;10-,11-;;11-;;;;;;;9?,10-;;;;/m..1...0.0......0..../s1
InChIKeyRKFUVSQLLSPNLA-WPKYYWHBSA-N
MW3757.46 g/mol
LogP52.65
Rot. Bonds47

About 5-tert-butyl-1-methylpyrazole;1-[(3-tert-butylphenyl)methyl]piperidine;2-(3,3-dimethylbutyl)-2-azabicyclo[2.2.1]heptane;1-(3,3-dimethylbutyl)imidazole;4-(3,3-dimethylbutyl)-1-methylidene-1,4-thiazinane 1-oxide;1-(3,3-dimethylbutyl)piperidine;1-(3,3-dimethylbutyl)-1,2,4-triazole;(1S,4R)-2-(4,4-dimethylpentyl)-2-azabicyclo[2.2.1]heptane;3-(4,4-dimethylpentyl)-3-azabicyclo[3.1.0]hexane;1-(4,4-dimethylpentyl)azepane;1-(4,4-dimethylpentyl)-4-methylpiperazine;4-(4,4-dimethylpentyl)morpholine;(1S,4S)-5-(4,4-dimethylpentyl)-2-oxa-5-azabicyclo[2.2.1]heptane;1-(4,4-dimethylpentyl)piperidine;3,3-dimethyl-2-(piperidin-1-ylmethyl)butan-1-ol;(2S)-4,4-dimethyl-1-piperidin-1-ylpentan-2-ol;4,4-dimethyl-1-piperidin-1-ylpentan-2-ol;(2S)-2-(2,2-dimethylpropyl)-1-azabicyclo[2.2.1]heptane;8-(2,2-dimethylpropyl)-6-fluoro-6-methyl-2,3,5,7-tetrahydro-1H-pyrrolizine;1-(3,4,4-trimethylpentyl)piperidine

5-tert-butyl-1-methylpyrazole;1-[(3-tert-butylphenyl)methyl]piperidine;2-(3,3-dimethylbutyl)-2-azabicyclo[2.2.1]heptane;1-(3,3-dimethylbutyl)imidazole;4-(3,3-dimethylbutyl)-1-methylidene-1,4-thiazinane 1-oxide;1-(3,3-dimethylbutyl)piperidine;1-(3,3-dimethylbutyl)-1,2,4-triazole;(1S,4R)-2-(4,4-dimethylpentyl)-2-azabicyclo[2.2.1]heptane;3-(4,4-dimethylpentyl)-3-azabicyclo[3.1.0]hexane;1-(4,4-dimethylpentyl)azepane;1-(4,4-dimethylpentyl)-4-methylpiperazine;4-(4,4-dimethylpentyl)morpholine;(1S,4S)-5-(4,4-dimethylpentyl)-2-oxa-5-azabicyclo[2.2.1]heptane;1-(4,4-dimethylpentyl)piperidine;3,3-dimethyl-2-(piperidin-1-ylmethyl)butan-1-ol;(2S)-4,4-dimethyl-1-piperidin-1-ylpentan-2-ol;4,4-dimethyl-1-piperidin-1-ylpentan-2-ol;(2S)-2-(2,2-dimethylpropyl)-1-azabicyclo[2.2.1]heptane;8-(2,2-dimethylpropyl)-6-fluoro-6-methyl-2,3,5,7-tetrahydro-1H-pyrrolizine;1-(3,4,4-trimethylpentyl)piperidine (PubChem CID 160649556) has the molecular formula C233H458FN25O6S and a molecular weight of 3757.46 g/mol. Its IUPAC name is 5-tert-butyl-1-methylpyrazole;1-[(3-tert-butylphenyl)methyl]piperidine;2-(3,3-dimethylbutyl)-2-azabicyclo[2.2.1]heptane;1-(3,3-dimethylbutyl)imidazole;4-(3,3-dimethylbutyl)-1-methylidene-1,4-thiazinane 1-oxide;1-(3,3-dimethylbutyl)piperidine;1-(3,3-dimethylbutyl)-1,2,4-triazole;(1S,4R)-2-(4,4-dimethylpentyl)-2-azabicyclo[2.2.1]heptane;3-(4,4-dimethylpentyl)-3-azabicyclo[3.1.0]hexane;1-(4,4-dimethylpentyl)azepane;1-(4,4-dimethylpentyl)-4-methylpiperazine;4-(4,4-dimethylpentyl)morpholine;(1S,4S)-5-(4,4-dimethylpentyl)-2-oxa-5-azabicyclo[2.2.1]heptane;1-(4,4-dimethylpentyl)piperidine;3,3-dimethyl-2-(piperidin-1-ylmethyl)butan-1-ol;(2S)-4,4-dimethyl-1-piperidin-1-ylpentan-2-ol;4,4-dimethyl-1-piperidin-1-ylpentan-2-ol;(2S)-2-(2,2-dimethylpropyl)-1-azabicyclo[2.2.1]heptane;8-(2,2-dimethylpropyl)-6-fluoro-6-methyl-2,3,5,7-tetrahydro-1H-pyrrolizine;1-(3,4,4-trimethylpentyl)piperidine.

Molecular Properties

Compound Name5-tert-butyl-1-methylpyrazole;1-[(3-tert-butylphenyl)methyl]piperidine;2-(3,3-dimethylbutyl)-2-azabicyclo[2.2.1]heptane;1-(3,3-dimethylbutyl)imidazole;4-(3,3-dimethylbutyl)-1-methylidene-1,4-thiazinane 1-oxide;1-(3,3-dimethylbutyl)piperidine;1-(3,3-dimethylbutyl)-1,2,4-triazole;(1S,4R)-2-(4,4-dimethylpentyl)-2-azabicyclo[2.2.1]heptane;3-(4,4-dimethylpentyl)-3-azabicyclo[3.1.0]hexane;1-(4,4-dimethylpentyl)azepane;1-(4,4-dimethylpentyl)-4-methylpiperazine;4-(4,4-dimethylpentyl)morpholine;(1S,4S)-5-(4,4-dimethylpentyl)-2-oxa-5-azabicyclo[2.2.1]heptane;1-(4,4-dimethylpentyl)piperidine;3,3-dimethyl-2-(piperidin-1-ylmethyl)butan-1-ol;(2S)-4,4-dimethyl-1-piperidin-1-ylpentan-2-ol;4,4-dimethyl-1-piperidin-1-ylpentan-2-ol;(2S)-2-(2,2-dimethylpropyl)-1-azabicyclo[2.2.1]heptane;8-(2,2-dimethylpropyl)-6-fluoro-6-methyl-2,3,5,7-tetrahydro-1H-pyrrolizine;1-(3,4,4-trimethylpentyl)piperidine
PubChem CID160649556
Molecular FormulaC233H458FN25O6S
Molecular Weight3757.46 g/mol
Exact Mass3754.60
IUPAC Name5-tert-butyl-1-methylpyrazole;1-[(3-tert-butylphenyl)methyl]piperidine;2-(3,3-dimethylbutyl)-2-azabicyclo[2.2.1]heptane;1-(3,3-dimethylbutyl)imidazole;4-(3,3-dimethylbutyl)-1-methylidene-1,4-thiazinane 1-oxide;1-(3,3-dimethylbutyl)piperidine;1-(3,3-dimethylbutyl)-1,2,4-triazole;(1S,4R)-2-(4,4-dimethylpentyl)-2-azabicyclo[2.2.1]heptane;3-(4,4-dimethylpentyl)-3-azabicyclo[3.1.0]hexane;1-(4,4-dimethylpentyl)azepane;1-(4,4-dimethylpentyl)-4-methylpiperazine;4-(4,4-dimethylpentyl)morpholine;(1S,4S)-5-(4,4-dimethylpentyl)-2-oxa-5-azabicyclo[2.2.1]heptane;1-(4,4-dimethylpentyl)piperidine;3,3-dimethyl-2-(piperidin-1-ylmethyl)butan-1-ol;(2S)-4,4-dimethyl-1-piperidin-1-ylpentan-2-ol;4,4-dimethyl-1-piperidin-1-ylpentan-2-ol;(2S)-2-(2,2-dimethylpropyl)-1-azabicyclo[2.2.1]heptane;8-(2,2-dimethylpropyl)-6-fluoro-6-methyl-2,3,5,7-tetrahydro-1H-pyrrolizine;1-(3,4,4-trimethylpentyl)piperidine
SMILESC=S1(=O)CCN(CCC(C)(C)C)CC1.CC(C)(C)C(CO)CN1CCCCC1.CC(C)(C)CC(O)CN1CCCCC1.CC(C)(C)CC12CCCN1CC(C)(F)C2.CC(C)(C)CCCN1CC2CC2C1.CC(C)(C)CCCN1CCCCC1.CC(C)(C)CCCN1CCCCCC1.CC(C)(C)CCCN1CCOCC1.CC(C)(C)CCCN1C[C@@H]2CC[C@H]1C2.CC(C)(C)CCCN1C[C@@H]2C[C@H]1CO2.CC(C)(C)CCN1CC2CCC1C2.CC(C)(C)CCN1CCCCC1.CC(C)(C)CCn1ccnc1.CC(C)(C)CCn1cncn1.CC(C)(C)C[C@@H]1CC2CCN1C2.CC(C)(C)C[C@H](O)CN1CCCCC1.CC(C)(C)c1cccc(CN2CCCCC2)c1.CC(CCN1CCCCC1)C(C)(C)C.CN1CCN(CCCC(C)(C)C)CC1.Cn1nccc1C(C)(C)C
InChIInChI=1S/C16H25N.C13H24FN.C13H25N.2C13H27N.C12H26N2.C12H23NO.3C12H25NO.2C12H23N.C12H25N.C11H23NOS.C11H23NO.C11H21N.C11H23N.C9H16N2.C8H15N3.C8H14N2/c1-16(2,3)15-9-7-8-14(12-15)13-17-10-5-4-6-11-17;1-11(2,3)8-13-6-5-7-15(13)10-12(4,14)9-13;1-13(2,3)7-4-8-14-10-11-5-6-12(14)9-11;1-12(13(2,3)4)8-11-14-9-6-5-7-10-14;1-13(2,3)9-8-12-14-10-6-4-5-7-11-14;1-12(2,3)6-5-7-14-10-8-13(4)9-11-14;1-12(2,3)5-4-6-13-8-11-7-10(13)9-14-11;1-12(2,3)11(10-14)9-13-7-5-4-6-8-13;2*1-12(2,3)9-11(14)10-13-7-5-4-6-8-13;1-12(2,3)6-7-13-9-10-4-5-11(13)8-10;1-12(2,3)5-4-6-13-8-10-7-11(10)9-13;1-12(2,3)8-7-11-13-9-5-4-6-10-13;1-11(2,3)5-6-12-7-9-14(4,13)10-8-12;1-11(2,3)5-4-6-12-7-9-13-10-8-12;1-11(2,3)7-10-6-9-4-5-12(10)8-9;1-11(2,3)7-10-12-8-5-4-6-9-12;1-9(2,3)4-6-11-7-5-10-8-11;1-8(2,3)4-5-11-7-9-6-10-11;1-8(2,3)7-5-6-9-10(7)4/h7-9,12H,4-6,10-11,13H2,1-3H3;5-10H2,1-4H3;11-12H,4-10H2,1-3H3;12H,5-11H2,1-4H3;4-12H2,1-3H3;5-11H2,1-4H3;10-11H,4-9H2,1-3H3;3*11,14H,4-10H2,1-3H3;2*10-11H,4-9H2,1-3H3;4-11H2,1-3H3;4-10H2,1-3H3;4-10H2,1-3H3;9-10H,4-8H2,1-3H3;4-10H2,1-3H3;5,7-8H,4,6H2,1-3H3;6-7H,4-5H2,1-3H3;5-6H,1-4H3/t;;11-,12+;;;;10-,11-;;11-;;;;;;;9?,10-;;;;/m..1...0.0......0..../s1
InChIKeyRKFUVSQLLSPNLA-WPKYYWHBSA-N
XLogP52.65
TPSA220.89 Ų
H-Bond Donors3
H-Bond Acceptors31
Rotatable Bonds47
Heavy Atoms266
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003757.46
LogP ≤ 552.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze 5-tert-butyl-1-methylpyrazole;1-[(3-tert-butylphenyl)methyl]piperidine;2-(3,3-dimethylbutyl)-2-azabicyclo[2.2.1]heptane;1-(3,3-dimethylbutyl)imidazole;4-(3,3-dimethylbutyl)-1-methylidene-1,4-thiazinane 1-oxide;1-(3,3-dimethylbutyl)piperidine;1-(3,3-dimethylbutyl)-1,2,4-triazole;(1S,4R)-2-(4,4-dimethylpentyl)-2-azabicyclo[2.2.1]heptane;3-(4,4-dimethylpentyl)-3-azabicyclo[3.1.0]hexane;1-(4,4-dimethylpentyl)azepane;1-(4,4-dimethylpentyl)-4-methylpiperazine;4-(4,4-dimethylpentyl)morpholine;(1S,4S)-5-(4,4-dimethylpentyl)-2-oxa-5-azabicyclo[2.2.1]heptane;1-(4,4-dimethylpentyl)piperidine;3,3-dimethyl-2-(piperidin-1-ylmethyl)butan-1-ol;(2S)-4,4-dimethyl-1-piperidin-1-ylpentan-2-ol;4,4-dimethyl-1-piperidin-1-ylpentan-2-ol;(2S)-2-(2,2-dimethylpropyl)-1-azabicyclo[2.2.1]heptane;8-(2,2-dimethylpropyl)-6-fluoro-6-methyl-2,3,5,7-tetrahydro-1H-pyrrolizine;1-(3,4,4-trimethylpentyl)piperidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-methylpyrazole;1-[(3-tert-butylphenyl)methyl]piperidine;2-(3,3-dimethylbutyl)-2-azabicyclo[2.2.1]heptane;1-(3,3-dimethylbutyl)imidazole;4-(3,3-dimethylbutyl)-1-methylidene-1,4-thiazinane 1-oxide;1-(3,3-dimethylbutyl)piperidine;1-(3,3-dimethylbutyl)-1,2,4-triazole;(1S,4R)-2-(4,4-dimethylpentyl)-2-azabicyclo[2.2.1]heptane;3-(4,4-dimethylpentyl)-3-azabicyclo[3.1.0]hexane;1-(4,4-dimethylpentyl)azepane;1-(4,4-dimethylpentyl)-4-methylpiperazine;4-(4,4-dimethylpentyl)morpholine;(1S,4S)-5-(4,4-dimethylpentyl)-2-oxa-5-azabicyclo[2.2.1]heptane;1-(4,4-dimethylpentyl)piperidine;3,3-dimethyl-2-(piperidin-1-ylmethyl)butan-1-ol;(2S)-4,4-dimethyl-1-piperidin-1-ylpentan-2-ol;4,4-dimethyl-1-piperidin-1-ylpentan-2-ol;(2S)-2-(2,2-dimethylpropyl)-1-azabicyclo[2.2.1]heptane;8-(2,2-dimethylpropyl)-6-fluoro-6-methyl-2,3,5,7-tetrahydro-1H-pyrrolizine;1-(3,4,4-trimethylpentyl)piperidine?
The IUPAC name of 5-tert-butyl-1-methylpyrazole;1-[(3-tert-butylphenyl)methyl]piperidine;2-(3,3-dimethylbutyl)-2-azabicyclo[2.2.1]heptane;1-(3,3-dimethylbutyl)imidazole;4-(3,3-dimethylbutyl)-1-methylidene-1,4-thiazinane 1-oxide;1-(3,3-dimethylbutyl)piperidine;1-(3,3-dimethylbutyl)-1,2,4-triazole;(1S,4R)-2-(4,4-dimethylpentyl)-2-azabicyclo[2.2.1]heptane;3-(4,4-dimethylpentyl)-3-azabicyclo[3.1.0]hexane;1-(4,4-dimethylpentyl)azepane;1-(4,4-dimethylpentyl)-4-methylpiperazine;4-(4,4-dimethylpentyl)morpholine;(1S,4S)-5-(4,4-dimethylpentyl)-2-oxa-5-azabicyclo[2.2.1]heptane;1-(4,4-dimethylpentyl)piperidine;3,3-dimethyl-2-(piperidin-1-ylmethyl)butan-1-ol;(2S)-4,4-dimethyl-1-piperidin-1-ylpentan-2-ol;4,4-dimethyl-1-piperidin-1-ylpentan-2-ol;(2S)-2-(2,2-dimethylpropyl)-1-azabicyclo[2.2.1]heptane;8-(2,2-dimethylpropyl)-6-fluoro-6-methyl-2,3,5,7-tetrahydro-1H-pyrrolizine;1-(3,4,4-trimethylpentyl)piperidine (CID 160649556) is 5-tert-butyl-1-methylpyrazole;1-[(3-tert-butylphenyl)methyl]piperidine;2-(3,3-dimethylbutyl)-2-azabicyclo[2.2.1]heptane;1-(3,3-dimethylbutyl)imidazole;4-(3,3-dimethylbutyl)-1-methylidene-1,4-thiazinane 1-oxide;1-(3,3-dimethylbutyl)piperidine;1-(3,3-dimethylbutyl)-1,2,4-triazole;(1S,4R)-2-(4,4-dimethylpentyl)-2-azabicyclo[2.2.1]heptane;3-(4,4-dimethylpentyl)-3-azabicyclo[3.1.0]hexane;1-(4,4-dimethylpentyl)azepane;1-(4,4-dimethylpentyl)-4-methylpiperazine;4-(4,4-dimethylpentyl)morpholine;(1S,4S)-5-(4,4-dimethylpentyl)-2-oxa-5-azabicyclo[2.2.1]heptane;1-(4,4-dimethylpentyl)piperidine;3,3-dimethyl-2-(piperidin-1-ylmethyl)butan-1-ol;(2S)-4,4-dimethyl-1-piperidin-1-ylpentan-2-ol;4,4-dimethyl-1-piperidin-1-ylpentan-2-ol;(2S)-2-(2,2-dimethylpropyl)-1-azabicyclo[2.2.1]heptane;8-(2,2-dimethylpropyl)-6-fluoro-6-methyl-2,3,5,7-tetrahydro-1H-pyrrolizine;1-(3,4,4-trimethylpentyl)piperidine.
What is the SMILES notation for 5-tert-butyl-1-methylpyrazole;1-[(3-tert-butylphenyl)methyl]piperidine;2-(3,3-dimethylbutyl)-2-azabicyclo[2.2.1]heptane;1-(3,3-dimethylbutyl)imidazole;4-(3,3-dimethylbutyl)-1-methylidene-1,4-thiazinane 1-oxide;1-(3,3-dimethylbutyl)piperidine;1-(3,3-dimethylbutyl)-1,2,4-triazole;(1S,4R)-2-(4,4-dimethylpentyl)-2-azabicyclo[2.2.1]heptane;3-(4,4-dimethylpentyl)-3-azabicyclo[3.1.0]hexane;1-(4,4-dimethylpentyl)azepane;1-(4,4-dimethylpentyl)-4-methylpiperazine;4-(4,4-dimethylpentyl)morpholine;(1S,4S)-5-(4,4-dimethylpentyl)-2-oxa-5-azabicyclo[2.2.1]heptane;1-(4,4-dimethylpentyl)piperidine;3,3-dimethyl-2-(piperidin-1-ylmethyl)butan-1-ol;(2S)-4,4-dimethyl-1-piperidin-1-ylpentan-2-ol;4,4-dimethyl-1-piperidin-1-ylpentan-2-ol;(2S)-2-(2,2-dimethylpropyl)-1-azabicyclo[2.2.1]heptane;8-(2,2-dimethylpropyl)-6-fluoro-6-methyl-2,3,5,7-tetrahydro-1H-pyrrolizine;1-(3,4,4-trimethylpentyl)piperidine?
The canonical SMILES for 5-tert-butyl-1-methylpyrazole;1-[(3-tert-butylphenyl)methyl]piperidine;2-(3,3-dimethylbutyl)-2-azabicyclo[2.2.1]heptane;1-(3,3-dimethylbutyl)imidazole;4-(3,3-dimethylbutyl)-1-methylidene-1,4-thiazinane 1-oxide;1-(3,3-dimethylbutyl)piperidine;1-(3,3-dimethylbutyl)-1,2,4-triazole;(1S,4R)-2-(4,4-dimethylpentyl)-2-azabicyclo[2.2.1]heptane;3-(4,4-dimethylpentyl)-3-azabicyclo[3.1.0]hexane;1-(4,4-dimethylpentyl)azepane;1-(4,4-dimethylpentyl)-4-methylpiperazine;4-(4,4-dimethylpentyl)morpholine;(1S,4S)-5-(4,4-dimethylpentyl)-2-oxa-5-azabicyclo[2.2.1]heptane;1-(4,4-dimethylpentyl)piperidine;3,3-dimethyl-2-(piperidin-1-ylmethyl)butan-1-ol;(2S)-4,4-dimethyl-1-piperidin-1-ylpentan-2-ol;4,4-dimethyl-1-piperidin-1-ylpentan-2-ol;(2S)-2-(2,2-dimethylpropyl)-1-azabicyclo[2.2.1]heptane;8-(2,2-dimethylpropyl)-6-fluoro-6-methyl-2,3,5,7-tetrahydro-1H-pyrrolizine;1-(3,4,4-trimethylpentyl)piperidine is C=S1(=O)CCN(CCC(C)(C)C)CC1.CC(C)(C)C(CO)CN1CCCCC1.CC(C)(C)CC(O)CN1CCCCC1.CC(C)(C)CC12CCCN1CC(C)(F)C2.CC(C)(C)CCCN1CC2CC2C1.CC(C)(C)CCCN1CCCCC1.CC(C)(C)CCCN1CCCCCC1.CC(C)(C)CCCN1CCOCC1.CC(C)(C)CCCN1C[C@@H]2CC[C@H]1C2.CC(C)(C)CCCN1C[C@@H]2C[C@H]1CO2.CC(C)(C)CCN1CC2CCC1C2.CC(C)(C)CCN1CCCCC1.CC(C)(C)CCn1ccnc1.CC(C)(C)CCn1cncn1.CC(C)(C)C[C@@H]1CC2CCN1C2.CC(C)(C)C[C@H](O)CN1CCCCC1.CC(C)(C)c1cccc(CN2CCCCC2)c1.CC(CCN1CCCCC1)C(C)(C)C.CN1CCN(CCCC(C)(C)C)CC1.Cn1nccc1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-1-methylpyrazole;1-[(3-tert-butylphenyl)methyl]piperidine;2-(3,3-dimethylbutyl)-2-azabicyclo[2.2.1]heptane;1-(3,3-dimethylbutyl)imidazole;4-(3,3-dimethylbutyl)-1-methylidene-1,4-thiazinane 1-oxide;1-(3,3-dimethylbutyl)piperidine;1-(3,3-dimethylbutyl)-1,2,4-triazole;(1S,4R)-2-(4,4-dimethylpentyl)-2-azabicyclo[2.2.1]heptane;3-(4,4-dimethylpentyl)-3-azabicyclo[3.1.0]hexane;1-(4,4-dimethylpentyl)azepane;1-(4,4-dimethylpentyl)-4-methylpiperazine;4-(4,4-dimethylpentyl)morpholine;(1S,4S)-5-(4,4-dimethylpentyl)-2-oxa-5-azabicyclo[2.2.1]heptane;1-(4,4-dimethylpentyl)piperidine;3,3-dimethyl-2-(piperidin-1-ylmethyl)butan-1-ol;(2S)-4,4-dimethyl-1-piperidin-1-ylpentan-2-ol;4,4-dimethyl-1-piperidin-1-ylpentan-2-ol;(2S)-2-(2,2-dimethylpropyl)-1-azabicyclo[2.2.1]heptane;8-(2,2-dimethylpropyl)-6-fluoro-6-methyl-2,3,5,7-tetrahydro-1H-pyrrolizine;1-(3,4,4-trimethylpentyl)piperidine?
The InChIKey is RKFUVSQLLSPNLA-WPKYYWHBSA-N. The full InChI is InChI=1S/C16H25N.C13H24FN.C13H25N.2C13H27N.C12H26N2.C12H23NO.3C12H25NO.2C12H23N.C12H25N.C11H23NOS.C11H23NO.C11H21N.C11H23N.C9H16N2.C8H15N3.C8H14N2/c1-16(2,3)15-9-7-8-14(12-15)13-17-10-5-4-6-11-17;1-11(2,3)8-13-6-5-7-15(13)10-12(4,14)9-13;1-13(2,3)7-4-8-14-10-11-5-6-12(14)9-11;1-12(13(2,3)4)8-11-14-9-6-5-7-10-14;1-13(2,3)9-8-12-14-10-6-4-5-7-11-14;1-12(2,3)6-5-7-14-10-8-13(4)9-11-14;1-12(2,3)5-4-6-13-8-11-7-10(13)9-14-11;1-12(2,3)11(10-14)9-13-7-5-4-6-8-13;2*1-12(2,3)9-11(14)10-13-7-5-4-6-8-13;1-12(2,3)6-7-13-9-10-4-5-11(13)8-10;1-12(2,3)5-4-6-13-8-10-7-11(10)9-13;1-12(2,3)8-7-11-13-9-5-4-6-10-13;1-11(2,3)5-6-12-7-9-14(4,13)10-8-12;1-11(2,3)5-4-6-12-7-9-13-10-8-12;1-11(2,3)7-10-6-9-4-5-12(10)8-9;1-11(2,3)7-10-12-8-5-4-6-9-12;1-9(2,3)4-6-11-7-5-10-8-11;1-8(2,3)4-5-11-7-9-6-10-11;1-8(2,3)7-5-6-9-10(7)4/h7-9,12H,4-6,10-11,13H2,1-3H3;5-10H2,1-4H3;11-12H,4-10H2,1-3H3;12H,5-11H2,1-4H3;4-12H2,1-3H3;5-11H2,1-4H3;10-11H,4-9H2,1-3H3;3*11,14H,4-10H2,1-3H3;2*10-11H,4-9H2,1-3H3;4-11H2,1-3H3;4-10H2,1-3H3;4-10H2,1-3H3;9-10H,4-8H2,1-3H3;4-10H2,1-3H3;5,7-8H,4,6H2,1-3H3;6-7H,4-5H2,1-3H3;5-6H,1-4H3/t;;11-,12+;;;;10-,11-;;11-;;;;;;;9?,10-;;;;/m..1...0.0......0..../s1.
What are the key properties of 5-tert-butyl-1-methylpyrazole;1-[(3-tert-butylphenyl)methyl]piperidine;2-(3,3-dimethylbutyl)-2-azabicyclo[2.2.1]heptane;1-(3,3-dimethylbutyl)imidazole;4-(3,3-dimethylbutyl)-1-methylidene-1,4-thiazinane 1-oxide;1-(3,3-dimethylbutyl)piperidine;1-(3,3-dimethylbutyl)-1,2,4-triazole;(1S,4R)-2-(4,4-dimethylpentyl)-2-azabicyclo[2.2.1]heptane;3-(4,4-dimethylpentyl)-3-azabicyclo[3.1.0]hexane;1-(4,4-dimethylpentyl)azepane;1-(4,4-dimethylpentyl)-4-methylpiperazine;4-(4,4-dimethylpentyl)morpholine;(1S,4S)-5-(4,4-dimethylpentyl)-2-oxa-5-azabicyclo[2.2.1]heptane;1-(4,4-dimethylpentyl)piperidine;3,3-dimethyl-2-(piperidin-1-ylmethyl)butan-1-ol;(2S)-4,4-dimethyl-1-piperidin-1-ylpentan-2-ol;4,4-dimethyl-1-piperidin-1-ylpentan-2-ol;(2S)-2-(2,2-dimethylpropyl)-1-azabicyclo[2.2.1]heptane;8-(2,2-dimethylpropyl)-6-fluoro-6-methyl-2,3,5,7-tetrahydro-1H-pyrrolizine;1-(3,4,4-trimethylpentyl)piperidine?
5-tert-butyl-1-methylpyrazole;1-[(3-tert-butylphenyl)methyl]piperidine;2-(3,3-dimethylbutyl)-2-azabicyclo[2.2.1]heptane;1-(3,3-dimethylbutyl)imidazole;4-(3,3-dimethylbutyl)-1-methylidene-1,4-thiazinane 1-oxide;1-(3,3-dimethylbutyl)piperidine;1-(3,3-dimethylbutyl)-1,2,4-triazole;(1S,4R)-2-(4,4-dimethylpentyl)-2-azabicyclo[2.2.1]heptane;3-(4,4-dimethylpentyl)-3-azabicyclo[3.1.0]hexane;1-(4,4-dimethylpentyl)azepane;1-(4,4-dimethylpentyl)-4-methylpiperazine;4-(4,4-dimethylpentyl)morpholine;(1S,4S)-5-(4,4-dimethylpentyl)-2-oxa-5-azabicyclo[2.2.1]heptane;1-(4,4-dimethylpentyl)piperidine;3,3-dimethyl-2-(piperidin-1-ylmethyl)butan-1-ol;(2S)-4,4-dimethyl-1-piperidin-1-ylpentan-2-ol;4,4-dimethyl-1-piperidin-1-ylpentan-2-ol;(2S)-2-(2,2-dimethylpropyl)-1-azabicyclo[2.2.1]heptane;8-(2,2-dimethylpropyl)-6-fluoro-6-methyl-2,3,5,7-tetrahydro-1H-pyrrolizine;1-(3,4,4-trimethylpentyl)piperidine has a molecular weight of 3757.46 g/mol, XLogP of 52.65, 47 rotatable bonds, 3 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-methylpyrazole;1-[(3-tert-butylphenyl)methyl]piperidine;2-(3,3-dimethylbutyl)-2-azabicyclo[2.2.1]heptane;1-(3,3-dimethylbutyl)imidazole;4-(3,3-dimethylbutyl)-1-methylidene-1,4-thiazinane 1-oxide;1-(3,3-dimethylbutyl)piperidine;1-(3,3-dimethylbutyl)-1,2,4-triazole;(1S,4R)-2-(4,4-dimethylpentyl)-2-azabicyclo[2.2.1]heptane;3-(4,4-dimethylpentyl)-3-azabicyclo[3.1.0]hexane;1-(4,4-dimethylpentyl)azepane;1-(4,4-dimethylpentyl)-4-methylpiperazine;4-(4,4-dimethylpentyl)morpholine;(1S,4S)-5-(4,4-dimethylpentyl)-2-oxa-5-azabicyclo[2.2.1]heptane;1-(4,4-dimethylpentyl)piperidine;3,3-dimethyl-2-(piperidin-1-ylmethyl)butan-1-ol;(2S)-4,4-dimethyl-1-piperidin-1-ylpentan-2-ol;4,4-dimethyl-1-piperidin-1-ylpentan-2-ol;(2S)-2-(2,2-dimethylpropyl)-1-azabicyclo[2.2.1]heptane;8-(2,2-dimethylpropyl)-6-fluoro-6-methyl-2,3,5,7-tetrahydro-1H-pyrrolizine;1-(3,4,4-trimethylpentyl)piperidine is sourced from PubChem (CID 160649556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).