(1S,5R)-8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;1-tert-butylpyrrolidine;carbanide;ethane;(2S)-2-methyl-1-propan-2-ylpiperazin-4-ide;(1S,4S)-2-propan-2-yl-2-aza-5-azanidabicyclo[2.2.1]heptane;1-propan-2-ylpiperazin-4-ide;1-propan-2-ylpiperidine;tetrakis(yttrium)

C53H112N10Y4-4 — CID 161053301

IUPAC(1S,5R)-8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;1-tert-butylpyrrolidine;carbanide;ethane;(2S)-2-methyl-1-propan-2-ylpiperazin-4-ide;(1S,4S)-2-propan-2-yl-2-aza-5-azanidabicyclo[2.2.1]heptane;1-propan-2-ylpiperazin-4-ide;1-propan-2-ylpiperidine;tetrakis(yttrium)
SMILESCC.CC(C)(C)N1CCCC1.CC(C)N1CCCCC1.CC(C)N1CC[N-]CC1.CC(C)N1CC[N-]C[C@@H]1C.CC(C)N1C[C@@H]2C[C@H]1C[N-]2.CN1C[C@H]2CC[C@@H](C1)N2C(C)(C)C.[CH3-].[Y].[Y].[Y].[Y]
InChIInChI=1S/C11H22N2.C8H15N2.C8H17N2.2C8H17N.C7H15N2.C2H6.CH3.4Y/c1-11(2,3)13-9-5-6-10(13)8-12(4)7-9;1-6(2)10-5-7-3-8(10)4-9-7;1-7(2)10-5-4-9-6-8(10)3;1-8(2,3)9-6-4-5-7-9;1-8(2)9-6-4-3-5-7-9;1-7(2)9-5-3-8-4-6-9;1-2;;;;;/h9-10H,5-8H2,1-4H3;6-8H,3-5H2,1-2H3;7-8H,4-6H2,1-3H3;4-7H2,1-3H3;8H,3-7H2,1-2H3;7H,3-6H2,1-2H3;1-2H3;1H3;;;;/q;2*-1;;;-1;;-1;;;;/t9-,10+;7-,8-;8-;;;;;;;;;/m.00........./s1
InChIKeyMMIHLNYNPLKWEB-PLGQNRBASA-N
MW1245.17 g/mol
LogP10.57
Rot. Bonds4

About (1S,5R)-8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;1-tert-butylpyrrolidine;carbanide;ethane;(2S)-2-methyl-1-propan-2-ylpiperazin-4-ide;(1S,4S)-2-propan-2-yl-2-aza-5-azanidabicyclo[2.2.1]heptane;1-propan-2-ylpiperazin-4-ide;1-propan-2-ylpiperidine;tetrakis(yttrium)

(1S,5R)-8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;1-tert-butylpyrrolidine;carbanide;ethane;(2S)-2-methyl-1-propan-2-ylpiperazin-4-ide;(1S,4S)-2-propan-2-yl-2-aza-5-azanidabicyclo[2.2.1]heptane;1-propan-2-ylpiperazin-4-ide;1-propan-2-ylpiperidine;tetrakis(yttrium) (PubChem CID 161053301) has the molecular formula C53H112N10Y4-4 and a molecular weight of 1245.17 g/mol. Its IUPAC name is (1S,5R)-8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;1-tert-butylpyrrolidine;carbanide;ethane;(2S)-2-methyl-1-propan-2-ylpiperazin-4-ide;(1S,4S)-2-propan-2-yl-2-aza-5-azanidabicyclo[2.2.1]heptane;1-propan-2-ylpiperazin-4-ide;1-propan-2-ylpiperidine;tetrakis(yttrium).

Molecular Properties

Compound Name(1S,5R)-8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;1-tert-butylpyrrolidine;carbanide;ethane;(2S)-2-methyl-1-propan-2-ylpiperazin-4-ide;(1S,4S)-2-propan-2-yl-2-aza-5-azanidabicyclo[2.2.1]heptane;1-propan-2-ylpiperazin-4-ide;1-propan-2-ylpiperidine;tetrakis(yttrium)
PubChem CID161053301
Molecular FormulaC53H112N10Y4-4
Molecular Weight1245.17 g/mol
Exact Mass1244.53
IUPAC Name(1S,5R)-8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;1-tert-butylpyrrolidine;carbanide;ethane;(2S)-2-methyl-1-propan-2-ylpiperazin-4-ide;(1S,4S)-2-propan-2-yl-2-aza-5-azanidabicyclo[2.2.1]heptane;1-propan-2-ylpiperazin-4-ide;1-propan-2-ylpiperidine;tetrakis(yttrium)
SMILESCC.CC(C)(C)N1CCCC1.CC(C)N1CCCCC1.CC(C)N1CC[N-]CC1.CC(C)N1CC[N-]C[C@@H]1C.CC(C)N1C[C@@H]2C[C@H]1C[N-]2.CN1C[C@H]2CC[C@@H](C1)N2C(C)(C)C.[CH3-].[Y].[Y].[Y].[Y]
InChIInChI=1S/C11H22N2.C8H15N2.C8H17N2.2C8H17N.C7H15N2.C2H6.CH3.4Y/c1-11(2,3)13-9-5-6-10(13)8-12(4)7-9;1-6(2)10-5-7-3-8(10)4-9-7;1-7(2)10-5-4-9-6-8(10)3;1-8(2,3)9-6-4-5-7-9;1-8(2)9-6-4-3-5-7-9;1-7(2)9-5-3-8-4-6-9;1-2;;;;;/h9-10H,5-8H2,1-4H3;6-8H,3-5H2,1-2H3;7-8H,4-6H2,1-3H3;4-7H2,1-3H3;8H,3-7H2,1-2H3;7H,3-6H2,1-2H3;1-2H3;1H3;;;;/q;2*-1;;;-1;;-1;;;;/t9-,10+;7-,8-;8-;;;;;;;;;/m.00........./s1
InChIKeyMMIHLNYNPLKWEB-PLGQNRBASA-N
XLogP10.57
TPSA64.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001245.17
LogP ≤ 510.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (1S,5R)-8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;1-tert-butylpyrrolidine;carbanide;ethane;(2S)-2-methyl-1-propan-2-ylpiperazin-4-ide;(1S,4S)-2-propan-2-yl-2-aza-5-azanidabicyclo[2.2.1]heptane;1-propan-2-ylpiperazin-4-ide;1-propan-2-ylpiperidine;tetrakis(yttrium) with MolForge

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Related Compounds

1-[2-(1-Tert-butylpiperidin-4-yl)ethyl]-4-methylpiperazine;1-tert-butyl-4-(2-piperidin-1-ylethyl)piperidine;1-(1-tert-butylpiperidin-4-yl)-4-methylpiperazine;1-tert-butyl-4-piperidin-1-ylpiperidine;1-[2-(1-tert-butylpyrrolidin-3-yl)ethyl]piperidine;1-tert-butyl-4-(2-pyrrolidin-1-ylethyl)piperidine;1-(1-tert-butylpyrrolidin-3-yl)piperidine;1-tert-butyl-4-pyrrolidin-1-ylpiperidine;1-tert-butyl-3-pyrrolidin-1-ylpyrrolidine
CID 157339461
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
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
1,4-diethylpiperazine;1-ethyl-N,N-dimethylpiperidin-3-amine;1-ethyl-N,N-dimethylpiperidin-4-amine;1-ethyl-N,N-dimethylpyrrolidin-3-amine;1-ethyl-N,N-di(propan-2-yl)piperidin-3-amine;1-ethyl-N,N-di(propan-2-yl)piperidin-4-amine;1-ethyl-N,N-di(propan-2-yl)pyrrolidin-3-amine;1-ethyl-N,N-dipropylpiperidin-3-amine;1-ethyl-N,N-dipropylpiperidin-4-amine;1-ethyl-N,N-dipropylpyrrolidin-3-amine;1-ethyl-4-methylpiperazine;1-ethyl-4-propan-2-ylpiperazine;N,N,1-triethylpiperidin-3-amine;N,N,1-triethylpiperidin-4-amine;N,N,1-triethylpyrrolidin-3-amine
CID 158143071
3-Tert-butyl-6-methyl-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;2-methyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;3-methyl-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane
CID 159260360
2,5-Dimethyl-2,5-diazabicyclo[2.2.1]heptane;2,5-dimethyl-2,5-diazabicyclo[2.2.2]octane;3,8-dimethyl-3,8-diazabicyclo[3.2.1]octane
CID 159475883
8-Tert-butyl-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.2]octane
CID 159970504
3,3-dimethyl-1-propan-2-ylpiperazine;3,5-dimethyl-1-propan-2-ylpiperazine;(3S,5S)-3,5-dimethyl-1-propan-2-ylpiperazine;bis((3R,5S)-3,5-dimethyl-1-propan-2-ylpiperazine);3-ethyl-1-propan-2-ylpiperazine;(3R)-3-ethyl-1-propan-2-ylpiperazine;(3S)-3-ethyl-1-propan-2-ylpiperazine;1-methyl-4-propan-2-ylpiperazine;3-methyl-1-propan-2-ylpiperazine;(3R)-3-methyl-1-propan-2-ylpiperazine;(3S)-3-methyl-1-propan-2-ylpiperazine;7-propan-2-yl-4,7-diazaspiro[2.5]octane;1-propan-2-yl-1,4-diazepane;1-propan-2-ylpiperazine;1-propan-2-yl-3-pyrrolidin-1-ylpyrrolidine;(3S)-1-propan-2-yl-3-pyrrolidin-1-ylpyrrolidine
CID 160522983
2-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-tert-butyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;1-tert-butyl-N,N-dimethylpiperidin-3-amine;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;1-(1-tert-butyl-4-methylpyrrolidin-3-yl)-N,N-dimethylmethanamine;1-methyl-4-propan-2-yl-1,4-diazepane
CID 160558894
3-Tert-butyl-8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.2]octane;3,8-di(propan-2-yl)-3,8-diazabicyclo[3.2.1]octane
CID 160598494
(1S,4S)-2-tert-butyl-2-aza-5-azanidabicyclo[2.2.1]heptane;(1R,4R)-2-tert-butyl-2-aza-5-azanidabicyclo[2.2.1]heptane;(1S,4S)-2-tert-butyl-5-(2,2-dimethylpropyl)-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2-tert-butyl-5-(2,2-dimethylpropyl)-2,5-diazabicyclo[2.2.1]heptane;(1S,4S)-2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;methane;bis(2-methylpropane);bis(uranium(2+))
CID 160643436
1-ethyl-N,N-dimethylpiperidin-3-amine;1-ethyl-N,N-dimethylpiperidin-4-amine;(3S)-1-ethyl-N,N-dimethylpyrrolidin-3-amine;(3R)-1-ethyl-N,N-dimethylpyrrolidin-3-amine;1-ethyl-4-methylpiperazine;1-ethyl-4-propan-2-ylpiperazine;N,N,1-triethylpiperidin-4-amine;N,N,1-triethylpyrrolidin-3-amine
CID 160912465

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;1-tert-butylpyrrolidine;carbanide;ethane;(2S)-2-methyl-1-propan-2-ylpiperazin-4-ide;(1S,4S)-2-propan-2-yl-2-aza-5-azanidabicyclo[2.2.1]heptane;1-propan-2-ylpiperazin-4-ide;1-propan-2-ylpiperidine;tetrakis(yttrium)?
The IUPAC name of (1S,5R)-8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;1-tert-butylpyrrolidine;carbanide;ethane;(2S)-2-methyl-1-propan-2-ylpiperazin-4-ide;(1S,4S)-2-propan-2-yl-2-aza-5-azanidabicyclo[2.2.1]heptane;1-propan-2-ylpiperazin-4-ide;1-propan-2-ylpiperidine;tetrakis(yttrium) (CID 161053301) is (1S,5R)-8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;1-tert-butylpyrrolidine;carbanide;ethane;(2S)-2-methyl-1-propan-2-ylpiperazin-4-ide;(1S,4S)-2-propan-2-yl-2-aza-5-azanidabicyclo[2.2.1]heptane;1-propan-2-ylpiperazin-4-ide;1-propan-2-ylpiperidine;tetrakis(yttrium).
What is the SMILES notation for (1S,5R)-8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;1-tert-butylpyrrolidine;carbanide;ethane;(2S)-2-methyl-1-propan-2-ylpiperazin-4-ide;(1S,4S)-2-propan-2-yl-2-aza-5-azanidabicyclo[2.2.1]heptane;1-propan-2-ylpiperazin-4-ide;1-propan-2-ylpiperidine;tetrakis(yttrium)?
The canonical SMILES for (1S,5R)-8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;1-tert-butylpyrrolidine;carbanide;ethane;(2S)-2-methyl-1-propan-2-ylpiperazin-4-ide;(1S,4S)-2-propan-2-yl-2-aza-5-azanidabicyclo[2.2.1]heptane;1-propan-2-ylpiperazin-4-ide;1-propan-2-ylpiperidine;tetrakis(yttrium) is CC.CC(C)(C)N1CCCC1.CC(C)N1CCCCC1.CC(C)N1CC[N-]CC1.CC(C)N1CC[N-]C[C@@H]1C.CC(C)N1C[C@@H]2C[C@H]1C[N-]2.CN1C[C@H]2CC[C@@H](C1)N2C(C)(C)C.[CH3-].[Y].[Y].[Y].[Y].
What is the InChIKey of (1S,5R)-8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;1-tert-butylpyrrolidine;carbanide;ethane;(2S)-2-methyl-1-propan-2-ylpiperazin-4-ide;(1S,4S)-2-propan-2-yl-2-aza-5-azanidabicyclo[2.2.1]heptane;1-propan-2-ylpiperazin-4-ide;1-propan-2-ylpiperidine;tetrakis(yttrium)?
The InChIKey is MMIHLNYNPLKWEB-PLGQNRBASA-N. The full InChI is InChI=1S/C11H22N2.C8H15N2.C8H17N2.2C8H17N.C7H15N2.C2H6.CH3.4Y/c1-11(2,3)13-9-5-6-10(13)8-12(4)7-9;1-6(2)10-5-7-3-8(10)4-9-7;1-7(2)10-5-4-9-6-8(10)3;1-8(2,3)9-6-4-5-7-9;1-8(2)9-6-4-3-5-7-9;1-7(2)9-5-3-8-4-6-9;1-2;;;;;/h9-10H,5-8H2,1-4H3;6-8H,3-5H2,1-2H3;7-8H,4-6H2,1-3H3;4-7H2,1-3H3;8H,3-7H2,1-2H3;7H,3-6H2,1-2H3;1-2H3;1H3;;;;/q;2*-1;;;-1;;-1;;;;/t9-,10+;7-,8-;8-;;;;;;;;;/m.00........./s1.
What are the key properties of (1S,5R)-8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;1-tert-butylpyrrolidine;carbanide;ethane;(2S)-2-methyl-1-propan-2-ylpiperazin-4-ide;(1S,4S)-2-propan-2-yl-2-aza-5-azanidabicyclo[2.2.1]heptane;1-propan-2-ylpiperazin-4-ide;1-propan-2-ylpiperidine;tetrakis(yttrium)?
(1S,5R)-8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;1-tert-butylpyrrolidine;carbanide;ethane;(2S)-2-methyl-1-propan-2-ylpiperazin-4-ide;(1S,4S)-2-propan-2-yl-2-aza-5-azanidabicyclo[2.2.1]heptane;1-propan-2-ylpiperazin-4-ide;1-propan-2-ylpiperidine;tetrakis(yttrium) has a molecular weight of 1245.17 g/mol, XLogP of 10.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;1-tert-butylpyrrolidine;carbanide;ethane;(2S)-2-methyl-1-propan-2-ylpiperazin-4-ide;(1S,4S)-2-propan-2-yl-2-aza-5-azanidabicyclo[2.2.1]heptane;1-propan-2-ylpiperazin-4-ide;1-propan-2-ylpiperidine;tetrakis(yttrium) is sourced from PubChem (CID 161053301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).