(1S,4S)-2-tert-butyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;(1R,5S)-6-tert-butyl-3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane;2,5-di(propan-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;ethane;methane;tris(2-methylpropane);2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;6-propan-2-yl-2,6-diazaspiro[3.4]octane

C100H229N11 — CID 158082119

IUPAC(1S,4S)-2-tert-butyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;(1R,5S)-6-tert-butyl-3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane;2,5-di(propan-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;ethane;methane;tris(2-methylpropane);2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;6-propan-2-yl-2,6-diazaspiro[3.4]octane
SMILESC.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)N1CC2CCCC2C1.CC(C)N1CCC2(CNC2)C1.CC(C)N1CCC2CN(C(C)C)CC2C1.CC(C)N1CCN2CCCC2C1.CC(C)N1C[C@@H]2C[C@H]1CN2C(C)(C)C.CC(C)N1C[C@H]2C[C@@H](C1)N2C(C)(C)C
InChIInChI=1S/C13H26N2.2C12H24N2.C10H20N2.C10H19N.C9H18N2.3C4H10.10C2H6.2CH4/c1-10(2)14-6-5-12-7-15(11(3)4)9-13(12)8-14;1-9(2)13-7-11-6-10(13)8-14(11)12(3,4)5;1-9(2)13-7-10-6-11(8-13)14(10)12(3,4)5;1-9(2)12-7-6-11-5-3-4-10(11)8-12;1-8(2)11-6-9-4-3-5-10(9)7-11;1-8(2)11-4-3-9(7-11)5-10-6-9;3*1-4(2)3;10*1-2;;/h10-13H,5-9H2,1-4H3;2*9-11H,6-8H2,1-5H3;9-10H,3-8H2,1-2H3;8-10H,3-7H2,1-2H3;8,10H,3-7H2,1-2H3;3*4H,1-3H3;10*1-2H3;2*1H4/t;10-,11-;10-,11+;;;;;;;;;;;;;;;;;;/m.0.................../s1
InChIKeyFNBQNXABQZCQCR-RFMPYQMLSA-N
MW1586.01 g/mol
LogP26.47
Rot. Bonds7

About (1S,4S)-2-tert-butyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;(1R,5S)-6-tert-butyl-3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane;2,5-di(propan-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;ethane;methane;tris(2-methylpropane);2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;6-propan-2-yl-2,6-diazaspiro[3.4]octane

(1S,4S)-2-tert-butyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;(1R,5S)-6-tert-butyl-3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane;2,5-di(propan-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;ethane;methane;tris(2-methylpropane);2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;6-propan-2-yl-2,6-diazaspiro[3.4]octane (PubChem CID 158082119) has the molecular formula C100H229N11 and a molecular weight of 1586.01 g/mol. Its IUPAC name is (1S,4S)-2-tert-butyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;(1R,5S)-6-tert-butyl-3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane;2,5-di(propan-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;ethane;methane;tris(2-methylpropane);2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;6-propan-2-yl-2,6-diazaspiro[3.4]octane.

Molecular Properties

Compound Name(1S,4S)-2-tert-butyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;(1R,5S)-6-tert-butyl-3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane;2,5-di(propan-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;ethane;methane;tris(2-methylpropane);2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;6-propan-2-yl-2,6-diazaspiro[3.4]octane
PubChem CID158082119
Molecular FormulaC100H229N11
Molecular Weight1586.01 g/mol
Exact Mass1584.83
IUPAC Name(1S,4S)-2-tert-butyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;(1R,5S)-6-tert-butyl-3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane;2,5-di(propan-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;ethane;methane;tris(2-methylpropane);2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;6-propan-2-yl-2,6-diazaspiro[3.4]octane
SMILESC.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)N1CC2CCCC2C1.CC(C)N1CCC2(CNC2)C1.CC(C)N1CCC2CN(C(C)C)CC2C1.CC(C)N1CCN2CCCC2C1.CC(C)N1C[C@@H]2C[C@H]1CN2C(C)(C)C.CC(C)N1C[C@H]2C[C@@H](C1)N2C(C)(C)C
InChIInChI=1S/C13H26N2.2C12H24N2.C10H20N2.C10H19N.C9H18N2.3C4H10.10C2H6.2CH4/c1-10(2)14-6-5-12-7-15(11(3)4)9-13(12)8-14;1-9(2)13-7-11-6-10(13)8-14(11)12(3,4)5;1-9(2)13-7-10-6-11(8-13)14(10)12(3,4)5;1-9(2)12-7-6-11-5-3-4-10(11)8-12;1-8(2)11-6-9-4-3-5-10(9)7-11;1-8(2)11-4-3-9(7-11)5-10-6-9;3*1-4(2)3;10*1-2;;/h10-13H,5-9H2,1-4H3;2*9-11H,6-8H2,1-5H3;9-10H,3-8H2,1-2H3;8-10H,3-7H2,1-2H3;8,10H,3-7H2,1-2H3;3*4H,1-3H3;10*1-2H3;2*1H4/t;10-,11-;10-,11+;;;;;;;;;;;;;;;;;;/m.0.................../s1
InChIKeyFNBQNXABQZCQCR-RFMPYQMLSA-N
XLogP26.47
TPSA44.43 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms111
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001586.01
LogP ≤ 526.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (1S,4S)-2-tert-butyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;(1R,5S)-6-tert-butyl-3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane;2,5-di(propan-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;ethane;methane;tris(2-methylpropane);2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;6-propan-2-yl-2,6-diazaspiro[3.4]octane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-tert-butyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;(1R,5S)-6-tert-butyl-3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane;2,5-di(propan-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;ethane;methane;tris(2-methylpropane);2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;6-propan-2-yl-2,6-diazaspiro[3.4]octane?
The IUPAC name of (1S,4S)-2-tert-butyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;(1R,5S)-6-tert-butyl-3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane;2,5-di(propan-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;ethane;methane;tris(2-methylpropane);2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;6-propan-2-yl-2,6-diazaspiro[3.4]octane (CID 158082119) is (1S,4S)-2-tert-butyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;(1R,5S)-6-tert-butyl-3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane;2,5-di(propan-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;ethane;methane;tris(2-methylpropane);2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;6-propan-2-yl-2,6-diazaspiro[3.4]octane.
What is the SMILES notation for (1S,4S)-2-tert-butyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;(1R,5S)-6-tert-butyl-3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane;2,5-di(propan-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;ethane;methane;tris(2-methylpropane);2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;6-propan-2-yl-2,6-diazaspiro[3.4]octane?
The canonical SMILES for (1S,4S)-2-tert-butyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;(1R,5S)-6-tert-butyl-3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane;2,5-di(propan-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;ethane;methane;tris(2-methylpropane);2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;6-propan-2-yl-2,6-diazaspiro[3.4]octane is C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)N1CC2CCCC2C1.CC(C)N1CCC2(CNC2)C1.CC(C)N1CCC2CN(C(C)C)CC2C1.CC(C)N1CCN2CCCC2C1.CC(C)N1C[C@@H]2C[C@H]1CN2C(C)(C)C.CC(C)N1C[C@H]2C[C@@H](C1)N2C(C)(C)C.
What is the InChIKey of (1S,4S)-2-tert-butyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;(1R,5S)-6-tert-butyl-3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane;2,5-di(propan-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;ethane;methane;tris(2-methylpropane);2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;6-propan-2-yl-2,6-diazaspiro[3.4]octane?
The InChIKey is FNBQNXABQZCQCR-RFMPYQMLSA-N. The full InChI is InChI=1S/C13H26N2.2C12H24N2.C10H20N2.C10H19N.C9H18N2.3C4H10.10C2H6.2CH4/c1-10(2)14-6-5-12-7-15(11(3)4)9-13(12)8-14;1-9(2)13-7-11-6-10(13)8-14(11)12(3,4)5;1-9(2)13-7-10-6-11(8-13)14(10)12(3,4)5;1-9(2)12-7-6-11-5-3-4-10(11)8-12;1-8(2)11-6-9-4-3-5-10(9)7-11;1-8(2)11-4-3-9(7-11)5-10-6-9;3*1-4(2)3;10*1-2;;/h10-13H,5-9H2,1-4H3;2*9-11H,6-8H2,1-5H3;9-10H,3-8H2,1-2H3;8-10H,3-7H2,1-2H3;8,10H,3-7H2,1-2H3;3*4H,1-3H3;10*1-2H3;2*1H4/t;10-,11-;10-,11+;;;;;;;;;;;;;;;;;;/m.0.................../s1.
What are the key properties of (1S,4S)-2-tert-butyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;(1R,5S)-6-tert-butyl-3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane;2,5-di(propan-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;ethane;methane;tris(2-methylpropane);2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;6-propan-2-yl-2,6-diazaspiro[3.4]octane?
(1S,4S)-2-tert-butyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;(1R,5S)-6-tert-butyl-3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane;2,5-di(propan-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;ethane;methane;tris(2-methylpropane);2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;6-propan-2-yl-2,6-diazaspiro[3.4]octane has a molecular weight of 1586.01 g/mol, XLogP of 26.47, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-tert-butyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;(1R,5S)-6-tert-butyl-3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane;2,5-di(propan-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;ethane;methane;tris(2-methylpropane);2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;6-propan-2-yl-2,6-diazaspiro[3.4]octane is sourced from PubChem (CID 158082119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).