bis((1R,5S)-3,9-di(propan-2-yl)-9-azabicyclo[3.3.1]nonane);bis(3,9-di(propan-2-yl)-9-azabicyclo[3.3.1]nonane);3,8-di(propan-2-yl)-8-azabicyclo[3.2.1]octane

C69H133N5 — CID 159629587

IUPACbis((1R,5S)-3,9-di(propan-2-yl)-9-azabicyclo[3.3.1]nonane);bis(3,9-di(propan-2-yl)-9-azabicyclo[3.3.1]nonane);3,8-di(propan-2-yl)-8-azabicyclo[3.2.1]octane
SMILESCC(C)C1CC2CCC(C1)N2C(C)C.CC(C)C1CC2CCCC(C1)N2C(C)C.CC(C)C1CC2CCCC(C1)N2C(C)C.CC(C)C1C[C@H]2CCC[C@@H](C1)N2C(C)C.CC(C)C1C[C@H]2CCC[C@@H](C1)N2C(C)C
InChIInChI=1S/4C14H27N.C13H25N/c4*1-10(2)12-8-13-6-5-7-14(9-12)15(13)11(3)4;1-9(2)11-7-12-5-6-13(8-11)14(12)10(3)4/h4*10-14H,5-9H2,1-4H3;9-13H,5-8H2,1-4H3/t2*12?,13-,14+;;;
InChIKeyMOYHBOKENXDZRQ-LUDOMWFXSA-N
MW1032.86 g/mol
LogP18.03
Rot. Bonds10

About bis((1R,5S)-3,9-di(propan-2-yl)-9-azabicyclo[3.3.1]nonane);bis(3,9-di(propan-2-yl)-9-azabicyclo[3.3.1]nonane);3,8-di(propan-2-yl)-8-azabicyclo[3.2.1]octane

bis((1R,5S)-3,9-di(propan-2-yl)-9-azabicyclo[3.3.1]nonane);bis(3,9-di(propan-2-yl)-9-azabicyclo[3.3.1]nonane);3,8-di(propan-2-yl)-8-azabicyclo[3.2.1]octane (PubChem CID 159629587) has the molecular formula C69H133N5 and a molecular weight of 1032.86 g/mol. Its IUPAC name is bis((1R,5S)-3,9-di(propan-2-yl)-9-azabicyclo[3.3.1]nonane);bis(3,9-di(propan-2-yl)-9-azabicyclo[3.3.1]nonane);3,8-di(propan-2-yl)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Namebis((1R,5S)-3,9-di(propan-2-yl)-9-azabicyclo[3.3.1]nonane);bis(3,9-di(propan-2-yl)-9-azabicyclo[3.3.1]nonane);3,8-di(propan-2-yl)-8-azabicyclo[3.2.1]octane
PubChem CID159629587
Molecular FormulaC69H133N5
Molecular Weight1032.86 g/mol
Exact Mass1032.06
IUPAC Namebis((1R,5S)-3,9-di(propan-2-yl)-9-azabicyclo[3.3.1]nonane);bis(3,9-di(propan-2-yl)-9-azabicyclo[3.3.1]nonane);3,8-di(propan-2-yl)-8-azabicyclo[3.2.1]octane
SMILESCC(C)C1CC2CCC(C1)N2C(C)C.CC(C)C1CC2CCCC(C1)N2C(C)C.CC(C)C1CC2CCCC(C1)N2C(C)C.CC(C)C1C[C@H]2CCC[C@@H](C1)N2C(C)C.CC(C)C1C[C@H]2CCC[C@@H](C1)N2C(C)C
InChIInChI=1S/4C14H27N.C13H25N/c4*1-10(2)12-8-13-6-5-7-14(9-12)15(13)11(3)4;1-9(2)11-7-12-5-6-13(8-11)14(12)10(3)4/h4*10-14H,5-9H2,1-4H3;9-13H,5-8H2,1-4H3/t2*12?,13-,14+;;;
InChIKeyMOYHBOKENXDZRQ-LUDOMWFXSA-N
XLogP18.03
TPSA16.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001032.86
LogP ≤ 518.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze bis((1R,5S)-3,9-di(propan-2-yl)-9-azabicyclo[3.3.1]nonane);bis(3,9-di(propan-2-yl)-9-azabicyclo[3.3.1]nonane);3,8-di(propan-2-yl)-8-azabicyclo[3.2.1]octane with MolForge

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Related Compounds

3-Ethyl-8-methyl-8-azabicyclo[3.2.1]octane;3-ethyl-1-methylpiperidine;4-ethyl-1-methylpiperidine;1-methyl-4-propylpiperidine;propane
CID 157446269
Bis(3,9-dimethyl-9-azabicyclo[3.3.1]nonane);bis(3,8-dimethyl-8-azabicyclo[3.2.1]octane);1,3-dimethylpiperidine;1,4-dimethylpiperidine;1,3-dimethylpyrrolidine
CID 157649072
3,9-dimethyl-9-azabicyclo[3.3.1]nonane;3,8-dimethyl-8-azabicyclo[3.2.1]octane;(3S)-3-methyl-1-azabicyclo[2.2.2]octane
CID 157896755
3,9-Dimethyl-9-azabicyclo[3.3.1]nonane;3,8-dimethyl-8-azabicyclo[3.2.1]octane;3-methyl-1-azabicyclo[2.2.2]octane
CID 157896756
3,6-Di(propan-2-yl)-6-azabicyclo[3.1.1]heptane;3,9-di(propan-2-yl)-9-azabicyclo[3.3.1]nonane;3,8-di(propan-2-yl)-8-azabicyclo[3.2.1]octane
CID 158162217
1,3-Dimethylpiperidine;1,4-dimethylpiperidine;1,3-dimethylpyrrolidine;2-ethyl-1-methylpiperidine;3-ethyl-1-methylpiperidine;4-ethyl-1-methylpiperidine
CID 158593855
2,3-Dimethylpentane;8-methyl-3-(2-methylpropyl)-8-azabicyclo[3.2.1]octane;1-methyl-2-(2-methylpropyl)piperidine;1-methyl-3-(2-methylpropyl)piperidine;1-methyl-4-(2-methylpropyl)piperidine;1-methyl-3-(2-methylpropyl)pyrrolidine;bis(2-methylpentane)
CID 158695141
Bis(3,9-dimethyl-9-azabicyclo[3.3.1]nonane);bis(3,8-dimethyl-8-azabicyclo[3.2.1]octane)
CID 159018207
3,8-dimethyl-8-azabicyclo[3.2.1]octane;1-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;3-methyl-1-azabicyclo[2.2.2]octane
CID 159733822
1-Methyl-4-(3-methylbutyl)piperidine;8-methyl-3-(2-methylpropyl)-8-azabicyclo[3.2.1]octane;1-methyl-3-(2-methylpropyl)piperidine;1-methyl-4-(2-methylpropyl)piperidine
CID 160285569
Bis(3,9-dimethyl-9-azabicyclo[3.3.1]nonane);bis(3,8-dimethyl-8-azabicyclo[3.2.1]octane);methane
CID 160848388
8-Methyl-3-propan-2-yl-8-azabicyclo[3.2.1]octane;1-methyl-4-propan-2-ylpiperidine;1-methyl-3-propan-2-ylpyrrolidine;4-propan-2-yl-1-azabicyclo[2.2.2]octane
CID 161642192

Frequently Asked Questions

What is the IUPAC name of bis((1R,5S)-3,9-di(propan-2-yl)-9-azabicyclo[3.3.1]nonane);bis(3,9-di(propan-2-yl)-9-azabicyclo[3.3.1]nonane);3,8-di(propan-2-yl)-8-azabicyclo[3.2.1]octane?
The IUPAC name of bis((1R,5S)-3,9-di(propan-2-yl)-9-azabicyclo[3.3.1]nonane);bis(3,9-di(propan-2-yl)-9-azabicyclo[3.3.1]nonane);3,8-di(propan-2-yl)-8-azabicyclo[3.2.1]octane (CID 159629587) is bis((1R,5S)-3,9-di(propan-2-yl)-9-azabicyclo[3.3.1]nonane);bis(3,9-di(propan-2-yl)-9-azabicyclo[3.3.1]nonane);3,8-di(propan-2-yl)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for bis((1R,5S)-3,9-di(propan-2-yl)-9-azabicyclo[3.3.1]nonane);bis(3,9-di(propan-2-yl)-9-azabicyclo[3.3.1]nonane);3,8-di(propan-2-yl)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for bis((1R,5S)-3,9-di(propan-2-yl)-9-azabicyclo[3.3.1]nonane);bis(3,9-di(propan-2-yl)-9-azabicyclo[3.3.1]nonane);3,8-di(propan-2-yl)-8-azabicyclo[3.2.1]octane is CC(C)C1CC2CCC(C1)N2C(C)C.CC(C)C1CC2CCCC(C1)N2C(C)C.CC(C)C1CC2CCCC(C1)N2C(C)C.CC(C)C1C[C@H]2CCC[C@@H](C1)N2C(C)C.CC(C)C1C[C@H]2CCC[C@@H](C1)N2C(C)C.
What is the InChIKey of bis((1R,5S)-3,9-di(propan-2-yl)-9-azabicyclo[3.3.1]nonane);bis(3,9-di(propan-2-yl)-9-azabicyclo[3.3.1]nonane);3,8-di(propan-2-yl)-8-azabicyclo[3.2.1]octane?
The InChIKey is MOYHBOKENXDZRQ-LUDOMWFXSA-N. The full InChI is InChI=1S/4C14H27N.C13H25N/c4*1-10(2)12-8-13-6-5-7-14(9-12)15(13)11(3)4;1-9(2)11-7-12-5-6-13(8-11)14(12)10(3)4/h4*10-14H,5-9H2,1-4H3;9-13H,5-8H2,1-4H3/t2*12?,13-,14+;;;.
What are the key properties of bis((1R,5S)-3,9-di(propan-2-yl)-9-azabicyclo[3.3.1]nonane);bis(3,9-di(propan-2-yl)-9-azabicyclo[3.3.1]nonane);3,8-di(propan-2-yl)-8-azabicyclo[3.2.1]octane?
bis((1R,5S)-3,9-di(propan-2-yl)-9-azabicyclo[3.3.1]nonane);bis(3,9-di(propan-2-yl)-9-azabicyclo[3.3.1]nonane);3,8-di(propan-2-yl)-8-azabicyclo[3.2.1]octane has a molecular weight of 1032.86 g/mol, XLogP of 18.03, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis((1R,5S)-3,9-di(propan-2-yl)-9-azabicyclo[3.3.1]nonane);bis(3,9-di(propan-2-yl)-9-azabicyclo[3.3.1]nonane);3,8-di(propan-2-yl)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 159629587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).