4-tert-butyl-1,4-diazabicyclo[3.2.2]nonane;4-tert-butyl-1,4-diazabicyclo[3.2.1]octane;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;3-tert-butyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;3-tert-butyl-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonane;methane

C58H120N10 — CID 157376407

IUPAC4-tert-butyl-1,4-diazabicyclo[3.2.2]nonane;4-tert-butyl-1,4-diazabicyclo[3.2.1]octane;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;3-tert-butyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;3-tert-butyl-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonane;methane
SMILESC.C.CC(C)(C)N1CCN2CCC1C2.CC(C)(C)N1CCN2CCC1CC2.CN1C2CCC1CN(C(C)(C)C)C2.CN1CC2(C)CN(C(C)(C)C)CC(C)(C1)C2.CN1CC2CC1CN2C(C)(C)C
InChIInChI=1S/C14H28N2.2C11H22N2.2C10H20N2.2CH4/c1-12(2,3)16-10-13(4)7-14(5,11-16)9-15(6)8-13;1-11(2,3)13-7-9-5-6-10(8-13)12(9)4;1-11(2,3)13-9-8-12-6-4-10(13)5-7-12;1-10(2,3)12-7-8-5-9(12)6-11(8)4;1-10(2,3)12-7-6-11-5-4-9(12)8-11;;/h7-11H2,1-6H3;9-10H,5-8H2,1-4H3;10H,4-9H2,1-3H3;8-9H,5-7H2,1-4H3;9H,4-8H2,1-3H3;2*1H4
InChIKeyBKJMLUSAZUGHHN-UHFFFAOYSA-N
MW957.67 g/mol
LogP9.20
Rot. Bonds

About 4-tert-butyl-1,4-diazabicyclo[3.2.2]nonane;4-tert-butyl-1,4-diazabicyclo[3.2.1]octane;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;3-tert-butyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;3-tert-butyl-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonane;methane

4-tert-butyl-1,4-diazabicyclo[3.2.2]nonane;4-tert-butyl-1,4-diazabicyclo[3.2.1]octane;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;3-tert-butyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;3-tert-butyl-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonane;methane (PubChem CID 157376407) has the molecular formula C58H120N10 and a molecular weight of 957.67 g/mol. Its IUPAC name is 4-tert-butyl-1,4-diazabicyclo[3.2.2]nonane;4-tert-butyl-1,4-diazabicyclo[3.2.1]octane;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;3-tert-butyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;3-tert-butyl-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonane;methane.

Molecular Properties

Compound Name4-tert-butyl-1,4-diazabicyclo[3.2.2]nonane;4-tert-butyl-1,4-diazabicyclo[3.2.1]octane;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;3-tert-butyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;3-tert-butyl-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonane;methane
PubChem CID157376407
Molecular FormulaC58H120N10
Molecular Weight957.67 g/mol
Exact Mass956.97
IUPAC Name4-tert-butyl-1,4-diazabicyclo[3.2.2]nonane;4-tert-butyl-1,4-diazabicyclo[3.2.1]octane;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;3-tert-butyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;3-tert-butyl-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonane;methane
SMILESC.C.CC(C)(C)N1CCN2CCC1C2.CC(C)(C)N1CCN2CCC1CC2.CN1C2CCC1CN(C(C)(C)C)C2.CN1CC2(C)CN(C(C)(C)C)CC(C)(C1)C2.CN1CC2CC1CN2C(C)(C)C
InChIInChI=1S/C14H28N2.2C11H22N2.2C10H20N2.2CH4/c1-12(2,3)16-10-13(4)7-14(5,11-16)9-15(6)8-13;1-11(2,3)13-7-9-5-6-10(8-13)12(9)4;1-11(2,3)13-9-8-12-6-4-10(13)5-7-12;1-10(2,3)12-7-8-5-9(12)6-11(8)4;1-10(2,3)12-7-6-11-5-4-9(12)8-11;;/h7-11H2,1-6H3;9-10H,5-8H2,1-4H3;10H,4-9H2,1-3H3;8-9H,5-7H2,1-4H3;9H,4-8H2,1-3H3;2*1H4
InChIKeyBKJMLUSAZUGHHN-UHFFFAOYSA-N
XLogP9.20
TPSA32.40 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.67
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 4-tert-butyl-1,4-diazabicyclo[3.2.2]nonane;4-tert-butyl-1,4-diazabicyclo[3.2.1]octane;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;3-tert-butyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;3-tert-butyl-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonane;methane with MolForge

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Related Compounds

2-Tert-butyl-2-azabicyclo[3.2.2]nonane;4-tert-butyl-1,4-diazabicyclo[3.2.1]octane;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;3-tert-butyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;3-tert-butyl-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonane;methane
CID 157054329
2,5-Bis(2-methylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,5-bis(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane);bis(2,5-bis(2-methylpropyl)-2,5-diazabicyclo[2.2.2]octane);3,6-bis(2-methylpropyl)-3,6-diazabicyclo[3.2.1]octane;bis(2,8-bis(2-methylpropyl)-2,8-diazaspiro[4.5]decane);bis(2,7-bis(2-methylpropyl)-2,7-diazaspiro[3.5]nonane);3,9-bis(2-methylpropyl)-3,9-diazaspiro[5.5]undecane;1,4-bis(2-methylpropyl)piperazine;bis(1,4-bis(2-methylpropyl)piperidine);6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-3,6-diazabicyclo[3.2.1]octane;ethane
CID 157689894
2,5-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;(1R,4R)-2,5-dimethyl-2,5-diazabicyclo[2.2.1]heptane;1,4-dimethyl-1,4-diazepane;1,4-dimethylpiperazine;1,4-dimethylpiperidine;bis(1,2,4-trimethylpiperazine)
CID 157742022
2-Tert-butyl-2-azabicyclo[3.2.2]nonane;4-tert-butyl-1,4-diazabicyclo[3.2.1]octane;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;3-tert-butyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;3-tert-butyl-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonane
CID 157804746
2-Tert-butyl-2-azabicyclo[3.2.1]octane;4-tert-butyl-1,4-diazabicyclo[3.2.2]nonane;5-tert-butyl-2,5-diazatricyclo[6.2.1.02,7]undecane;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;3-tert-butyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;3-tert-butyl-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonane;methane
CID 158465449
2-Tert-butyl-2-azabicyclo[3.2.2]nonane;4-tert-butyl-1,4-diazabicyclo[3.2.1]octane;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;3-tert-butyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;3-tert-butyl-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonane;methane
CID 158854569
2,5-di(propan-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium;1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.2]nonane;1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.1]octane;1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.1]heptane;1,3-di(propan-2-yl)-1-azoniabicyclo[2.2.2]octane;5-methyl-2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium;2-methyl-2,6-di(propan-2-yl)-1,3,4,4a,5,7,8,8a-octahydro-2,6-naphthyridin-2-ium;2-methyl-2,5-di(propan-2-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane
CID 158963244
4-Tert-butyl-1,4-diazabicyclo[3.2.2]nonane;4-tert-butyl-1,4-diazabicyclo[3.2.1]octane;5-tert-butyl-2,5-diazatricyclo[6.2.1.02,7]undecane;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;3-tert-butyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;3-tert-butyl-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonane;methane
CID 159165829
2,5-di(propan-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium;1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.2]nonane;1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.1]octane;1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.1]heptane;1,3-di(propan-2-yl)-1-azoniabicyclo[2.2.2]octane;5-methyl-2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium;2-methyl-2,5-di(propan-2-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane;3-methyl-3,9-di(propan-2-yl)-9-aza-3-azoniaspiro[5.5]undecane
CID 159187563
2-Tert-butyl-2-azabicyclo[3.2.1]octane;4-tert-butyl-1,4-diazabicyclo[3.2.2]nonane;5-tert-butyl-2,5-diazatricyclo[6.2.1.02,7]undecane;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;3-tert-butyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;3-tert-butyl-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonane
CID 159595408
2,5-Bis(2-methylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,5-bis(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane);bis(2,5-bis(2-methylpropyl)-2,5-diazabicyclo[2.2.2]octane);3,6-bis(2-methylpropyl)-3,6-diazabicyclo[3.2.1]octane;bis(2,8-bis(2-methylpropyl)-2,8-diazaspiro[4.5]decane);bis(2,7-bis(2-methylpropyl)-2,7-diazaspiro[3.5]nonane);3,9-bis(2-methylpropyl)-3,9-diazaspiro[5.5]undecane;1,4-bis(2-methylpropyl)piperazine;bis(1,4-bis(2-methylpropyl)piperidine);6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-3,6-diazabicyclo[3.2.1]octane;ethane;propane
CID 160000190
2,2-dimethyl-1,4-di(propan-2-yl)piperazine;bis((1S,5R)-3,8-di(propan-2-yl)-3,8-diazabicyclo[3.2.1]octane);2,7-di(propan-2-yl)-2,7-diazaspiro[3.4]octane;(2S)-1,4-di(propan-2-yl)piperazine-2-carbonitrile;(3S)-1,3-di(propan-2-yl)pyrrolidine;(2S)-2-methyl-1,4-di(propan-2-yl)piperazine
CID 160020381

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1,4-diazabicyclo[3.2.2]nonane;4-tert-butyl-1,4-diazabicyclo[3.2.1]octane;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;3-tert-butyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;3-tert-butyl-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonane;methane?
The IUPAC name of 4-tert-butyl-1,4-diazabicyclo[3.2.2]nonane;4-tert-butyl-1,4-diazabicyclo[3.2.1]octane;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;3-tert-butyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;3-tert-butyl-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonane;methane (CID 157376407) is 4-tert-butyl-1,4-diazabicyclo[3.2.2]nonane;4-tert-butyl-1,4-diazabicyclo[3.2.1]octane;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;3-tert-butyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;3-tert-butyl-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonane;methane.
What is the SMILES notation for 4-tert-butyl-1,4-diazabicyclo[3.2.2]nonane;4-tert-butyl-1,4-diazabicyclo[3.2.1]octane;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;3-tert-butyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;3-tert-butyl-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonane;methane?
The canonical SMILES for 4-tert-butyl-1,4-diazabicyclo[3.2.2]nonane;4-tert-butyl-1,4-diazabicyclo[3.2.1]octane;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;3-tert-butyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;3-tert-butyl-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonane;methane is C.C.CC(C)(C)N1CCN2CCC1C2.CC(C)(C)N1CCN2CCC1CC2.CN1C2CCC1CN(C(C)(C)C)C2.CN1CC2(C)CN(C(C)(C)C)CC(C)(C1)C2.CN1CC2CC1CN2C(C)(C)C.
What is the InChIKey of 4-tert-butyl-1,4-diazabicyclo[3.2.2]nonane;4-tert-butyl-1,4-diazabicyclo[3.2.1]octane;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;3-tert-butyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;3-tert-butyl-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonane;methane?
The InChIKey is BKJMLUSAZUGHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2.2C11H22N2.2C10H20N2.2CH4/c1-12(2,3)16-10-13(4)7-14(5,11-16)9-15(6)8-13;1-11(2,3)13-7-9-5-6-10(8-13)12(9)4;1-11(2,3)13-9-8-12-6-4-10(13)5-7-12;1-10(2,3)12-7-8-5-9(12)6-11(8)4;1-10(2,3)12-7-6-11-5-4-9(12)8-11;;/h7-11H2,1-6H3;9-10H,5-8H2,1-4H3;10H,4-9H2,1-3H3;8-9H,5-7H2,1-4H3;9H,4-8H2,1-3H3;2*1H4.
What are the key properties of 4-tert-butyl-1,4-diazabicyclo[3.2.2]nonane;4-tert-butyl-1,4-diazabicyclo[3.2.1]octane;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;3-tert-butyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;3-tert-butyl-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonane;methane?
4-tert-butyl-1,4-diazabicyclo[3.2.2]nonane;4-tert-butyl-1,4-diazabicyclo[3.2.1]octane;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;3-tert-butyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;3-tert-butyl-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonane;methane has a molecular weight of 957.67 g/mol, XLogP of 9.20, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1,4-diazabicyclo[3.2.2]nonane;4-tert-butyl-1,4-diazabicyclo[3.2.1]octane;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;3-tert-butyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;3-tert-butyl-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonane;methane is sourced from PubChem (CID 157376407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).