(1R,5S)-3,8-di(propan-2-yl)-3-azabicyclo[3.2.1]octane;(1S,5R)-3,8-di(propan-2-yl)-8-azabicyclo[3.2.1]octane;(1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;(1S,5R)-3,8-di(propan-2-yl)-3,8-diazabicyclo[3.2.1]octane

C49H96N6 — CID 159909911

IUPAC(1R,5S)-3,8-di(propan-2-yl)-3-azabicyclo[3.2.1]octane;(1S,5R)-3,8-di(propan-2-yl)-8-azabicyclo[3.2.1]octane;(1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;(1S,5R)-3,8-di(propan-2-yl)-3,8-diazabicyclo[3.2.1]octane
SMILESCC(C)C1C[C@H]2CC[C@@H](C1)N2C(C)C.CC(C)C1[C@@H]2CC[C@H]1CN(C(C)C)C2.CC(C)N1C[C@@H]2C[C@H]1CN2C(C)C.CC(C)N1C[C@H]2CC[C@@H](C1)N2C(C)C
InChIInChI=1S/2C13H25N.C12H24N2.C11H22N2/c1-9(2)11-7-12-5-6-13(8-11)14(12)10(3)4;1-9(2)13-11-5-6-12(13)8-14(7-11)10(3)4;1-9(2)13-7-11-5-6-12(8-13)14(11)10(3)4;1-8(2)12-6-11-5-10(12)7-13(11)9(3)4/h2*9-13H,5-8H2,1-4H3;9-12H,5-8H2,1-4H3;8-11H,5-7H2,1-4H3/t11?,12-,13+;11-,12+,13?;11-,12+;10-,11-/m...0/s1
InChIKeyNXBCORZBVSDSMT-ANEKNGSMSA-N
MW769.35 g/mol
LogP9.82
Rot. Bonds8

About (1R,5S)-3,8-di(propan-2-yl)-3-azabicyclo[3.2.1]octane;(1S,5R)-3,8-di(propan-2-yl)-8-azabicyclo[3.2.1]octane;(1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;(1S,5R)-3,8-di(propan-2-yl)-3,8-diazabicyclo[3.2.1]octane

(1R,5S)-3,8-di(propan-2-yl)-3-azabicyclo[3.2.1]octane;(1S,5R)-3,8-di(propan-2-yl)-8-azabicyclo[3.2.1]octane;(1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;(1S,5R)-3,8-di(propan-2-yl)-3,8-diazabicyclo[3.2.1]octane (PubChem CID 159909911) has the molecular formula C49H96N6 and a molecular weight of 769.35 g/mol. Its IUPAC name is (1R,5S)-3,8-di(propan-2-yl)-3-azabicyclo[3.2.1]octane;(1S,5R)-3,8-di(propan-2-yl)-8-azabicyclo[3.2.1]octane;(1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;(1S,5R)-3,8-di(propan-2-yl)-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5S)-3,8-di(propan-2-yl)-3-azabicyclo[3.2.1]octane;(1S,5R)-3,8-di(propan-2-yl)-8-azabicyclo[3.2.1]octane;(1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;(1S,5R)-3,8-di(propan-2-yl)-3,8-diazabicyclo[3.2.1]octane
PubChem CID159909911
Molecular FormulaC49H96N6
Molecular Weight769.35 g/mol
Exact Mass768.77
IUPAC Name(1R,5S)-3,8-di(propan-2-yl)-3-azabicyclo[3.2.1]octane;(1S,5R)-3,8-di(propan-2-yl)-8-azabicyclo[3.2.1]octane;(1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;(1S,5R)-3,8-di(propan-2-yl)-3,8-diazabicyclo[3.2.1]octane
SMILESCC(C)C1C[C@H]2CC[C@@H](C1)N2C(C)C.CC(C)C1[C@@H]2CC[C@H]1CN(C(C)C)C2.CC(C)N1C[C@@H]2C[C@H]1CN2C(C)C.CC(C)N1C[C@H]2CC[C@@H](C1)N2C(C)C
InChIInChI=1S/2C13H25N.C12H24N2.C11H22N2/c1-9(2)11-7-12-5-6-13(8-11)14(12)10(3)4;1-9(2)13-11-5-6-12(13)8-14(7-11)10(3)4;1-9(2)13-7-11-5-6-12(8-13)14(11)10(3)4;1-8(2)12-6-11-5-10(12)7-13(11)9(3)4/h2*9-13H,5-8H2,1-4H3;9-12H,5-8H2,1-4H3;8-11H,5-7H2,1-4H3/t11?,12-,13+;11-,12+,13?;11-,12+;10-,11-/m...0/s1
InChIKeyNXBCORZBVSDSMT-ANEKNGSMSA-N
XLogP9.82
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.35
LogP ≤ 59.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,5S)-3,8-di(propan-2-yl)-3-azabicyclo[3.2.1]octane;(1S,5R)-3,8-di(propan-2-yl)-8-azabicyclo[3.2.1]octane;(1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;(1S,5R)-3,8-di(propan-2-yl)-3,8-diazabicyclo[3.2.1]octane with MolForge

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Related Compounds

Bis(2,7-dimethyl-2-azabicyclo[2.2.1]heptane);bis(3,8-dimethyl-8-azabicyclo[3.2.1]octane)
CID 157778641
2,5-Ditert-butyl-2-azabicyclo[2.2.1]heptane;3,8-ditert-butyl-3-azabicyclo[3.2.1]octane;3,8-ditert-butyl-8-azabicyclo[3.2.1]octane;1,4-ditert-butylazepane;1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine;ethane;methane
CID 157854388
2,7-Dimethyl-2-azabicyclo[2.2.1]heptane;bis(3,8-dimethyl-8-azabicyclo[3.2.1]octane);2-methyl-2-azabicyclo[2.2.1]heptane
CID 158570577
2,5-Ditert-butyl-2-azabicyclo[2.2.1]heptane;3,8-ditert-butyl-3-azabicyclo[3.2.1]octane;3,8-ditert-butyl-8-azabicyclo[3.2.1]octane;1,4-ditert-butylazepane;1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine;ethane
CID 158865525
2,5-Ditert-butyl-2-azabicyclo[2.2.1]heptane;3,8-ditert-butyl-3-azabicyclo[3.2.1]octane;3,8-ditert-butyl-8-azabicyclo[3.2.1]octane;1,4-ditert-butylazepane;1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine;ethane
CID 159140442
3-Tert-butyl-1-methylazetidine;1-tert-butyl-2-methylpyrrolidine;2,5-ditert-butyl-2-azabicyclo[2.2.1]heptane;3,8-ditert-butyl-3-azabicyclo[3.2.1]octane;3,8-ditert-butyl-8-azabicyclo[3.2.1]octane;1,4-ditert-butylazepane;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine;ethane
CID 159152323
1,4-Di(propan-2-yl)azepane;1,3-di(propan-2-yl)azetidine;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;3,8-di(propan-2-yl)-3,8-diazabicyclo[3.2.1]octane;1,4-di(propan-2-yl)-1,4-diazepane;1,4-di(propan-2-yl)piperazine;1,4-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)pyrrolidine
CID 160115786
Carbanide;9,10-dimethyl-5-azoniaspiro[4.5]decane;6-methyl-5-azoniaspiro[4.5]decane;8-methyl-5-azoniaspiro[4.5]decane;9-methyl-5-azoniaspiro[4.5]decane;1,2,3,4-tetramethyl-5-azoniaspiro[4.6]undecane;1,3,4-trimethyl-5-azoniaspiro[4.6]undecane;2,3,4-trimethyl-5-azoniaspiro[4.6]undecane
CID 161371829
2,5-Ditert-butyl-2-azabicyclo[2.2.1]heptane;3,8-ditert-butyl-3-azabicyclo[3.2.1]octane;3,8-ditert-butyl-8-azabicyclo[3.2.1]octane;1,4-ditert-butylazepane;1,3-ditert-butylazetidine;1,4-ditert-butylpiperidine;1,2-ditert-butylpyrrolidine;1,3-ditert-butylpyrrolidine;ethane;methane
CID 161455596
2-Methyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;bis(2-propan-2-yl-2-azabicyclo[2.2.1]heptane);2-propan-2-yl-2-azabicyclo[3.2.1]octane
CID 161861294

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3,8-di(propan-2-yl)-3-azabicyclo[3.2.1]octane;(1S,5R)-3,8-di(propan-2-yl)-8-azabicyclo[3.2.1]octane;(1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;(1S,5R)-3,8-di(propan-2-yl)-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of (1R,5S)-3,8-di(propan-2-yl)-3-azabicyclo[3.2.1]octane;(1S,5R)-3,8-di(propan-2-yl)-8-azabicyclo[3.2.1]octane;(1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;(1S,5R)-3,8-di(propan-2-yl)-3,8-diazabicyclo[3.2.1]octane (CID 159909911) is (1R,5S)-3,8-di(propan-2-yl)-3-azabicyclo[3.2.1]octane;(1S,5R)-3,8-di(propan-2-yl)-8-azabicyclo[3.2.1]octane;(1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;(1S,5R)-3,8-di(propan-2-yl)-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5S)-3,8-di(propan-2-yl)-3-azabicyclo[3.2.1]octane;(1S,5R)-3,8-di(propan-2-yl)-8-azabicyclo[3.2.1]octane;(1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;(1S,5R)-3,8-di(propan-2-yl)-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5S)-3,8-di(propan-2-yl)-3-azabicyclo[3.2.1]octane;(1S,5R)-3,8-di(propan-2-yl)-8-azabicyclo[3.2.1]octane;(1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;(1S,5R)-3,8-di(propan-2-yl)-3,8-diazabicyclo[3.2.1]octane is CC(C)C1C[C@H]2CC[C@@H](C1)N2C(C)C.CC(C)C1[C@@H]2CC[C@H]1CN(C(C)C)C2.CC(C)N1C[C@@H]2C[C@H]1CN2C(C)C.CC(C)N1C[C@H]2CC[C@@H](C1)N2C(C)C.
What is the InChIKey of (1R,5S)-3,8-di(propan-2-yl)-3-azabicyclo[3.2.1]octane;(1S,5R)-3,8-di(propan-2-yl)-8-azabicyclo[3.2.1]octane;(1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;(1S,5R)-3,8-di(propan-2-yl)-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is NXBCORZBVSDSMT-ANEKNGSMSA-N. The full InChI is InChI=1S/2C13H25N.C12H24N2.C11H22N2/c1-9(2)11-7-12-5-6-13(8-11)14(12)10(3)4;1-9(2)13-11-5-6-12(13)8-14(7-11)10(3)4;1-9(2)13-7-11-5-6-12(8-13)14(11)10(3)4;1-8(2)12-6-11-5-10(12)7-13(11)9(3)4/h2*9-13H,5-8H2,1-4H3;9-12H,5-8H2,1-4H3;8-11H,5-7H2,1-4H3/t11?,12-,13+;11-,12+,13?;11-,12+;10-,11-/m...0/s1.
What are the key properties of (1R,5S)-3,8-di(propan-2-yl)-3-azabicyclo[3.2.1]octane;(1S,5R)-3,8-di(propan-2-yl)-8-azabicyclo[3.2.1]octane;(1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;(1S,5R)-3,8-di(propan-2-yl)-3,8-diazabicyclo[3.2.1]octane?
(1R,5S)-3,8-di(propan-2-yl)-3-azabicyclo[3.2.1]octane;(1S,5R)-3,8-di(propan-2-yl)-8-azabicyclo[3.2.1]octane;(1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;(1S,5R)-3,8-di(propan-2-yl)-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 769.35 g/mol, XLogP of 9.82, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3,8-di(propan-2-yl)-3-azabicyclo[3.2.1]octane;(1S,5R)-3,8-di(propan-2-yl)-8-azabicyclo[3.2.1]octane;(1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;(1S,5R)-3,8-di(propan-2-yl)-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 159909911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).