(4aR,8aR)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aS,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,2-dimethyl-4-propan-2-ylmorpholine;3,3-dimethyl-1-propan-2-ylpyrrolidine;6-methyl-3-propan-2-yl-3-azabicyclo[4.1.0]heptane;2-propan-2-yl-2-azaspiro[4.4]nonane;4-propan-2-ylmorpholine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide

C77H154N8O4S — CID 159664568

IUPAC(4aR,8aR)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aS,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,2-dimethyl-4-propan-2-ylmorpholine;3,3-dimethyl-1-propan-2-ylpyrrolidine;6-methyl-3-propan-2-yl-3-azabicyclo[4.1.0]heptane;2-propan-2-yl-2-azaspiro[4.4]nonane;4-propan-2-ylmorpholine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide
SMILESCC(C)N1CCC(C)(C)C1.CC(C)N1CCC2(C)CC2C1.CC(C)N1CCC2(CCCC2)C1.CC(C)N1CCOC(C)(C)C1.CC(C)N1CCOCC1.CC(C)N1CCS(=O)(=O)CC1.CC(C)N1CC[C@@H]2CCCC[C@@H]2C1.CC(C)N1CC[C@H]2CCCC[C@H]2C1
InChIInChI=1S/2C12H23N.C11H21N.C10H19N.C9H19NO.C9H19N.C7H15NO2S.C7H15NO/c2*1-10(2)13-8-7-11-5-3-4-6-12(11)9-13;1-10(2)12-8-7-11(9-12)5-3-4-6-11;1-8(2)11-5-4-10(3)6-9(10)7-11;1-8(2)10-5-6-11-9(3,4)7-10;1-8(2)10-6-5-9(3,4)7-10;1-7(2)8-3-5-11(9,10)6-4-8;1-7(2)8-3-5-9-6-4-8/h2*10-12H,3-9H2,1-2H3;10H,3-9H2,1-2H3;8-9H,4-7H2,1-3H3;8H,5-7H2,1-4H3;8H,5-7H2,1-4H3;7H,3-6H2,1-2H3;7H,3-6H2,1-2H3/t2*11-,12+;;;;;;/m10....../s1
InChIKeyMTFVQSPZWZFJSQ-LBADJDFXSA-N
MW1288.20 g/mol
LogP15.09
Rot. Bonds8

About (4aR,8aR)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aS,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,2-dimethyl-4-propan-2-ylmorpholine;3,3-dimethyl-1-propan-2-ylpyrrolidine;6-methyl-3-propan-2-yl-3-azabicyclo[4.1.0]heptane;2-propan-2-yl-2-azaspiro[4.4]nonane;4-propan-2-ylmorpholine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide

(4aR,8aR)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aS,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,2-dimethyl-4-propan-2-ylmorpholine;3,3-dimethyl-1-propan-2-ylpyrrolidine;6-methyl-3-propan-2-yl-3-azabicyclo[4.1.0]heptane;2-propan-2-yl-2-azaspiro[4.4]nonane;4-propan-2-ylmorpholine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide (PubChem CID 159664568) has the molecular formula C77H154N8O4S and a molecular weight of 1288.20 g/mol. Its IUPAC name is (4aR,8aR)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aS,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,2-dimethyl-4-propan-2-ylmorpholine;3,3-dimethyl-1-propan-2-ylpyrrolidine;6-methyl-3-propan-2-yl-3-azabicyclo[4.1.0]heptane;2-propan-2-yl-2-azaspiro[4.4]nonane;4-propan-2-ylmorpholine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name(4aR,8aR)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aS,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,2-dimethyl-4-propan-2-ylmorpholine;3,3-dimethyl-1-propan-2-ylpyrrolidine;6-methyl-3-propan-2-yl-3-azabicyclo[4.1.0]heptane;2-propan-2-yl-2-azaspiro[4.4]nonane;4-propan-2-ylmorpholine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide
PubChem CID159664568
Molecular FormulaC77H154N8O4S
Molecular Weight1288.20 g/mol
Exact Mass1287.18
IUPAC Name(4aR,8aR)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aS,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,2-dimethyl-4-propan-2-ylmorpholine;3,3-dimethyl-1-propan-2-ylpyrrolidine;6-methyl-3-propan-2-yl-3-azabicyclo[4.1.0]heptane;2-propan-2-yl-2-azaspiro[4.4]nonane;4-propan-2-ylmorpholine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide
SMILESCC(C)N1CCC(C)(C)C1.CC(C)N1CCC2(C)CC2C1.CC(C)N1CCC2(CCCC2)C1.CC(C)N1CCOC(C)(C)C1.CC(C)N1CCOCC1.CC(C)N1CCS(=O)(=O)CC1.CC(C)N1CC[C@@H]2CCCC[C@@H]2C1.CC(C)N1CC[C@H]2CCCC[C@H]2C1
InChIInChI=1S/2C12H23N.C11H21N.C10H19N.C9H19NO.C9H19N.C7H15NO2S.C7H15NO/c2*1-10(2)13-8-7-11-5-3-4-6-12(11)9-13;1-10(2)12-8-7-11(9-12)5-3-4-6-11;1-8(2)11-5-4-10(3)6-9(10)7-11;1-8(2)10-5-6-11-9(3,4)7-10;1-8(2)10-6-5-9(3,4)7-10;1-7(2)8-3-5-11(9,10)6-4-8;1-7(2)8-3-5-9-6-4-8/h2*10-12H,3-9H2,1-2H3;10H,3-9H2,1-2H3;8-9H,4-7H2,1-3H3;8H,5-7H2,1-4H3;8H,5-7H2,1-4H3;7H,3-6H2,1-2H3;7H,3-6H2,1-2H3/t2*11-,12+;;;;;;/m10....../s1
InChIKeyMTFVQSPZWZFJSQ-LBADJDFXSA-N
XLogP15.09
TPSA78.52 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001288.20
LogP ≤ 515.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze (4aR,8aR)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aS,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,2-dimethyl-4-propan-2-ylmorpholine;3,3-dimethyl-1-propan-2-ylpyrrolidine;6-methyl-3-propan-2-yl-3-azabicyclo[4.1.0]heptane;2-propan-2-yl-2-azaspiro[4.4]nonane;4-propan-2-ylmorpholine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide with MolForge

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Related Compounds

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3,3-dimethyl-1-propan-2-ylpiperidine;4,4-dimethyl-1-propan-2-ylpiperidine
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7-propan-2-yl-2-(1-propan-2-ylpyrrolidin-3-yl)-2,7-diazaspiro[3.4]octane
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ethane;2-propan-2-yl-2-azaspiro[4.5]decane
CID 144877753
ethane;2-propan-2-yl-2-azaspiro[4.5]decane;2-propan-2-yl-2-azaspiro[4.4]nonane;2-propan-2-yl-8-oxa-2-azaspiro[4.5]decane;7-propan-2-yl-2-oxa-7-azaspiro[3.4]octane
CID 167593121
2,9-di(propan-2-yl)-2,9-diazaspiro[5.5]undecane;ethane
CID 172605205
2,6-di(propan-2-yl)-1,3,4,4a,5,7,8,8a-octahydro-2,6-naphthyridine;2,7-di(propan-2-yl)-1,3,4,4a,5,6,8,8a-octahydro-2,7-naphthyridine
CID 164996340
(6S)-3-propan-2-yl-3-azabicyclo[4.2.0]octane
CID 137467561
7-propan-2-yl-2-(2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)-2,7-diazaspiro[3.4]octane
CID 167417671
3-propan-2-yl-3-azabicyclo[3.1.0]hexane;8-propan-2-yl-8-azabicyclo[3.2.1]octane;1-propan-2-yl-1-azaspiro[3.3]heptane;5-propan-2-yl-5-azaspiro[2.4]heptane;1-propan-2-ylazetidine;4-propan-2-yl-3,6-dihydro-2H-pyran;4-propan-2-ylmorpholine;5-propan-2-yl-2-oxa-5-azabicyclo[2.2.2]octane;1-propan-2-ylpiperazine;1-propan-2-ylpiperidine;1-propan-2-ylpyrrolidine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide
CID 158905238
6,6-difluoro-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;2,2-difluoro-5-propan-2-yl-5-azaspiro[2.4]heptane;6,6-dimethyl-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;3,3-dimethyl-1-propan-2-ylazetidine;3-methoxy-3-methyl-1-propan-2-ylazetidine;1-methyl-3-propan-2-yl-3-azabicyclo[3.1.0]hexane;3-methyl-1-propan-2-ylazetidin-3-ol;(3-methyl-1-propan-2-ylazetidin-3-yl)methanol;(1R,4S)-2-propan-2-yl-2-azabicyclo[2.2.1]heptane;(1R,5S)-3-propan-2-yl-3-azabicyclo[3.2.0]heptane;3-propan-2-yl-3-azabicyclo[3.1.1]heptane;3-propan-2-yl-3-azabicyclo[4.1.0]heptane;3-propan-2-yl-3-azabicyclo[3.1.0]hexane;2-propan-2-yl-2-azabicyclo[2.2.2]octane;3-propan-2-yl-3-azabicyclo[3.2.1]octane;bis(8-propan-2-yl-8-azabicyclo[3.2.1]octane);2-propan-2-yl-2-azaspiro[3.3]heptane;6-propan-2-yl-6-azaspiro[3.5]nonane;1-propan-2-ylazepane;4-propan-2-ylmorpholine;6-propan-2-yl-3-oxa-6-azabicyclo[3.1.1]heptane;3-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane;5-propan-2-yl-2-oxa-5-azabicyclo[2.2.2]octane;7-propan-2-yl-4-oxa-7-azaspiro[2.5]octane
CID 158350626

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aS,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,2-dimethyl-4-propan-2-ylmorpholine;3,3-dimethyl-1-propan-2-ylpyrrolidine;6-methyl-3-propan-2-yl-3-azabicyclo[4.1.0]heptane;2-propan-2-yl-2-azaspiro[4.4]nonane;4-propan-2-ylmorpholine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide?
The IUPAC name of (4aR,8aR)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aS,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,2-dimethyl-4-propan-2-ylmorpholine;3,3-dimethyl-1-propan-2-ylpyrrolidine;6-methyl-3-propan-2-yl-3-azabicyclo[4.1.0]heptane;2-propan-2-yl-2-azaspiro[4.4]nonane;4-propan-2-ylmorpholine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide (CID 159664568) is (4aR,8aR)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aS,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,2-dimethyl-4-propan-2-ylmorpholine;3,3-dimethyl-1-propan-2-ylpyrrolidine;6-methyl-3-propan-2-yl-3-azabicyclo[4.1.0]heptane;2-propan-2-yl-2-azaspiro[4.4]nonane;4-propan-2-ylmorpholine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for (4aR,8aR)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aS,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,2-dimethyl-4-propan-2-ylmorpholine;3,3-dimethyl-1-propan-2-ylpyrrolidine;6-methyl-3-propan-2-yl-3-azabicyclo[4.1.0]heptane;2-propan-2-yl-2-azaspiro[4.4]nonane;4-propan-2-ylmorpholine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for (4aR,8aR)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aS,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,2-dimethyl-4-propan-2-ylmorpholine;3,3-dimethyl-1-propan-2-ylpyrrolidine;6-methyl-3-propan-2-yl-3-azabicyclo[4.1.0]heptane;2-propan-2-yl-2-azaspiro[4.4]nonane;4-propan-2-ylmorpholine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide is CC(C)N1CCC(C)(C)C1.CC(C)N1CCC2(C)CC2C1.CC(C)N1CCC2(CCCC2)C1.CC(C)N1CCOC(C)(C)C1.CC(C)N1CCOCC1.CC(C)N1CCS(=O)(=O)CC1.CC(C)N1CC[C@@H]2CCCC[C@@H]2C1.CC(C)N1CC[C@H]2CCCC[C@H]2C1.
What is the InChIKey of (4aR,8aR)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aS,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,2-dimethyl-4-propan-2-ylmorpholine;3,3-dimethyl-1-propan-2-ylpyrrolidine;6-methyl-3-propan-2-yl-3-azabicyclo[4.1.0]heptane;2-propan-2-yl-2-azaspiro[4.4]nonane;4-propan-2-ylmorpholine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide?
The InChIKey is MTFVQSPZWZFJSQ-LBADJDFXSA-N. The full InChI is InChI=1S/2C12H23N.C11H21N.C10H19N.C9H19NO.C9H19N.C7H15NO2S.C7H15NO/c2*1-10(2)13-8-7-11-5-3-4-6-12(11)9-13;1-10(2)12-8-7-11(9-12)5-3-4-6-11;1-8(2)11-5-4-10(3)6-9(10)7-11;1-8(2)10-5-6-11-9(3,4)7-10;1-8(2)10-6-5-9(3,4)7-10;1-7(2)8-3-5-11(9,10)6-4-8;1-7(2)8-3-5-9-6-4-8/h2*10-12H,3-9H2,1-2H3;10H,3-9H2,1-2H3;8-9H,4-7H2,1-3H3;8H,5-7H2,1-4H3;8H,5-7H2,1-4H3;7H,3-6H2,1-2H3;7H,3-6H2,1-2H3/t2*11-,12+;;;;;;/m10....../s1.
What are the key properties of (4aR,8aR)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aS,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,2-dimethyl-4-propan-2-ylmorpholine;3,3-dimethyl-1-propan-2-ylpyrrolidine;6-methyl-3-propan-2-yl-3-azabicyclo[4.1.0]heptane;2-propan-2-yl-2-azaspiro[4.4]nonane;4-propan-2-ylmorpholine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide?
(4aR,8aR)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aS,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,2-dimethyl-4-propan-2-ylmorpholine;3,3-dimethyl-1-propan-2-ylpyrrolidine;6-methyl-3-propan-2-yl-3-azabicyclo[4.1.0]heptane;2-propan-2-yl-2-azaspiro[4.4]nonane;4-propan-2-ylmorpholine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide has a molecular weight of 1288.20 g/mol, XLogP of 15.09, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aS,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,2-dimethyl-4-propan-2-ylmorpholine;3,3-dimethyl-1-propan-2-ylpyrrolidine;6-methyl-3-propan-2-yl-3-azabicyclo[4.1.0]heptane;2-propan-2-yl-2-azaspiro[4.4]nonane;4-propan-2-ylmorpholine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 159664568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).