3,6-ditert-butyl-3,6-diazabicyclo[3.1.1]heptane;3,8-ditert-butyl-3,8-diazabicyclo[3.2.1]octane;bis((2S)-1,4-ditert-butyl-2-methylpiperazine);1,4-ditert-butylpiperazine;1,4-ditert-butylpiperazin-2-one;1,4-ditert-butylpiperidine

C90H187N13O — CID 163776202

IUPAC3,6-ditert-butyl-3,6-diazabicyclo[3.1.1]heptane;3,8-ditert-butyl-3,8-diazabicyclo[3.2.1]octane;bis((2S)-1,4-ditert-butyl-2-methylpiperazine);1,4-ditert-butylpiperazine;1,4-ditert-butylpiperazin-2-one;1,4-ditert-butylpiperidine
SMILESCC(C)(C)C1CCN(C(C)(C)C)CC1.CC(C)(C)N1CC2CC(C1)N2C(C)(C)C.CC(C)(C)N1CC2CCC(C1)N2C(C)(C)C.CC(C)(C)N1CCN(C(C)(C)C)C(=O)C1.CC(C)(C)N1CCN(C(C)(C)C)CC1.C[C@H]1CN(C(C)(C)C)CCN1C(C)(C)C.C[C@H]1CN(C(C)(C)C)CCN1C(C)(C)C
InChIInChI=1S/C14H28N2.C13H26N2.2C13H28N2.C13H27N.C12H24N2O.C12H26N2/c1-13(2,3)15-9-11-7-8-12(10-15)16(11)14(4,5)6;1-12(2,3)14-8-10-7-11(9-14)15(10)13(4,5)6;2*1-11-10-14(12(2,3)4)8-9-15(11)13(5,6)7;1-12(2,3)11-7-9-14(10-8-11)13(4,5)6;1-11(2,3)13-7-8-14(10(15)9-13)12(4,5)6;1-11(2,3)13-7-9-14(10-8-13)12(4,5)6/h11-12H,7-10H2,1-6H3;10-11H,7-9H2,1-6H3;2*11H,8-10H2,1-7H3;11H,7-10H2,1-6H3;7-9H2,1-6H3;7-10H2,1-6H3/t;;2*11-;;;/m..00.../s1
InChIKeyMKRSFTLCHKIFMO-LXTMZQTOSA-N
MW1467.58 g/mol
LogP17.72
Rot. Bonds

About 3,6-ditert-butyl-3,6-diazabicyclo[3.1.1]heptane;3,8-ditert-butyl-3,8-diazabicyclo[3.2.1]octane;bis((2S)-1,4-ditert-butyl-2-methylpiperazine);1,4-ditert-butylpiperazine;1,4-ditert-butylpiperazin-2-one;1,4-ditert-butylpiperidine

3,6-ditert-butyl-3,6-diazabicyclo[3.1.1]heptane;3,8-ditert-butyl-3,8-diazabicyclo[3.2.1]octane;bis((2S)-1,4-ditert-butyl-2-methylpiperazine);1,4-ditert-butylpiperazine;1,4-ditert-butylpiperazin-2-one;1,4-ditert-butylpiperidine (PubChem CID 163776202) has the molecular formula C90H187N13O and a molecular weight of 1467.58 g/mol. Its IUPAC name is 3,6-ditert-butyl-3,6-diazabicyclo[3.1.1]heptane;3,8-ditert-butyl-3,8-diazabicyclo[3.2.1]octane;bis((2S)-1,4-ditert-butyl-2-methylpiperazine);1,4-ditert-butylpiperazine;1,4-ditert-butylpiperazin-2-one;1,4-ditert-butylpiperidine.

Molecular Properties

Compound Name3,6-ditert-butyl-3,6-diazabicyclo[3.1.1]heptane;3,8-ditert-butyl-3,8-diazabicyclo[3.2.1]octane;bis((2S)-1,4-ditert-butyl-2-methylpiperazine);1,4-ditert-butylpiperazine;1,4-ditert-butylpiperazin-2-one;1,4-ditert-butylpiperidine
PubChem CID163776202
Molecular FormulaC90H187N13O
Molecular Weight1467.58 g/mol
Exact Mass1466.50
IUPAC Name3,6-ditert-butyl-3,6-diazabicyclo[3.1.1]heptane;3,8-ditert-butyl-3,8-diazabicyclo[3.2.1]octane;bis((2S)-1,4-ditert-butyl-2-methylpiperazine);1,4-ditert-butylpiperazine;1,4-ditert-butylpiperazin-2-one;1,4-ditert-butylpiperidine
SMILESCC(C)(C)C1CCN(C(C)(C)C)CC1.CC(C)(C)N1CC2CC(C1)N2C(C)(C)C.CC(C)(C)N1CC2CCC(C1)N2C(C)(C)C.CC(C)(C)N1CCN(C(C)(C)C)C(=O)C1.CC(C)(C)N1CCN(C(C)(C)C)CC1.C[C@H]1CN(C(C)(C)C)CCN1C(C)(C)C.C[C@H]1CN(C(C)(C)C)CCN1C(C)(C)C
InChIInChI=1S/C14H28N2.C13H26N2.2C13H28N2.C13H27N.C12H24N2O.C12H26N2/c1-13(2,3)15-9-11-7-8-12(10-15)16(11)14(4,5)6;1-12(2,3)14-8-10-7-11(9-14)15(10)13(4,5)6;2*1-11-10-14(12(2,3)4)8-9-15(11)13(5,6)7;1-12(2,3)11-7-9-14(10-8-11)13(4,5)6;1-11(2,3)13-7-8-14(10(15)9-13)12(4,5)6;1-11(2,3)13-7-9-14(10-8-13)12(4,5)6/h11-12H,7-10H2,1-6H3;10-11H,7-9H2,1-6H3;2*11H,8-10H2,1-7H3;11H,7-10H2,1-6H3;7-9H2,1-6H3;7-10H2,1-6H3/t;;2*11-;;;/m..00.../s1
InChIKeyMKRSFTLCHKIFMO-LXTMZQTOSA-N
XLogP17.72
TPSA59.19 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001467.58
LogP ≤ 517.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 3,6-ditert-butyl-3,6-diazabicyclo[3.1.1]heptane;3,8-ditert-butyl-3,8-diazabicyclo[3.2.1]octane;bis((2S)-1,4-ditert-butyl-2-methylpiperazine);1,4-ditert-butylpiperazine;1,4-ditert-butylpiperazin-2-one;1,4-ditert-butylpiperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,4-ditert-butyl-2-methylpiperazine
CID 58993903
6-tert-butyl-3-(1-tert-butylazetidin-3-yl)-3,6-diazabicyclo[3.1.1]heptane
CID 171445186
1,4-ditert-butylcyclohexane;1,4-ditert-butylpiperazine;bis(1,4-ditert-butylpiperidine)
CID 165100869
1-tert-butyl-4-cyclobutylpiperazine;1-tert-butyl-4-cyclopropylpiperazine;1-tert-butyl-2,4-dimethylpiperazine;1-tert-butyl-4-(2-methoxyethyl)piperazine;1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylpiperazin-2-one;1-tert-butylpiperidin-2-one
CID 163811810
1,4-ditert-butyl-6-methylpiperazin-2-one
CID 138627508
(3R)-1-tert-butyl-3-methylcyclopentane;1,3-ditert-butylazetidine;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;ethane
CID 165073914
1,4-ditert-butyl-1,4-diazepane;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine;methane
CID 159756767
6-tert-butyl-3-[(4-tert-butylpiperidin-1-yl)methyl]-3,6-diazabicyclo[3.1.1]heptane
CID 176841720
4-tert-butyl-1-(1-tert-butylpiperidin-4-yl)-2-methylpiperazine
CID 176629966
9-tert-butyl-7-(2-tert-butyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane
CID 146322997
bis(1-tert-butyl-3-methylazetidine);bis(3-tert-butyl-1-methylazetidine);(3R)-1-tert-butyl-3-methylpyrrolidine;(3S)-1-tert-butyl-3-methylpyrrolidine;bis(1,4-ditert-butylpiperidine);propane
CID 167612947
1-tert-butyl-3-methylpiperazine;1-tert-butyl-4-methylpiperidine;4-tert-butyl-1-methylpiperidine;1-tert-butylpiperazin-2-one;4-tert-butylpiperidine
CID 167581546

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-3,6-diazabicyclo[3.1.1]heptane;3,8-ditert-butyl-3,8-diazabicyclo[3.2.1]octane;bis((2S)-1,4-ditert-butyl-2-methylpiperazine);1,4-ditert-butylpiperazine;1,4-ditert-butylpiperazin-2-one;1,4-ditert-butylpiperidine?
The IUPAC name of 3,6-ditert-butyl-3,6-diazabicyclo[3.1.1]heptane;3,8-ditert-butyl-3,8-diazabicyclo[3.2.1]octane;bis((2S)-1,4-ditert-butyl-2-methylpiperazine);1,4-ditert-butylpiperazine;1,4-ditert-butylpiperazin-2-one;1,4-ditert-butylpiperidine (CID 163776202) is 3,6-ditert-butyl-3,6-diazabicyclo[3.1.1]heptane;3,8-ditert-butyl-3,8-diazabicyclo[3.2.1]octane;bis((2S)-1,4-ditert-butyl-2-methylpiperazine);1,4-ditert-butylpiperazine;1,4-ditert-butylpiperazin-2-one;1,4-ditert-butylpiperidine.
What is the SMILES notation for 3,6-ditert-butyl-3,6-diazabicyclo[3.1.1]heptane;3,8-ditert-butyl-3,8-diazabicyclo[3.2.1]octane;bis((2S)-1,4-ditert-butyl-2-methylpiperazine);1,4-ditert-butylpiperazine;1,4-ditert-butylpiperazin-2-one;1,4-ditert-butylpiperidine?
The canonical SMILES for 3,6-ditert-butyl-3,6-diazabicyclo[3.1.1]heptane;3,8-ditert-butyl-3,8-diazabicyclo[3.2.1]octane;bis((2S)-1,4-ditert-butyl-2-methylpiperazine);1,4-ditert-butylpiperazine;1,4-ditert-butylpiperazin-2-one;1,4-ditert-butylpiperidine is CC(C)(C)C1CCN(C(C)(C)C)CC1.CC(C)(C)N1CC2CC(C1)N2C(C)(C)C.CC(C)(C)N1CC2CCC(C1)N2C(C)(C)C.CC(C)(C)N1CCN(C(C)(C)C)C(=O)C1.CC(C)(C)N1CCN(C(C)(C)C)CC1.C[C@H]1CN(C(C)(C)C)CCN1C(C)(C)C.C[C@H]1CN(C(C)(C)C)CCN1C(C)(C)C.
What is the InChIKey of 3,6-ditert-butyl-3,6-diazabicyclo[3.1.1]heptane;3,8-ditert-butyl-3,8-diazabicyclo[3.2.1]octane;bis((2S)-1,4-ditert-butyl-2-methylpiperazine);1,4-ditert-butylpiperazine;1,4-ditert-butylpiperazin-2-one;1,4-ditert-butylpiperidine?
The InChIKey is MKRSFTLCHKIFMO-LXTMZQTOSA-N. The full InChI is InChI=1S/C14H28N2.C13H26N2.2C13H28N2.C13H27N.C12H24N2O.C12H26N2/c1-13(2,3)15-9-11-7-8-12(10-15)16(11)14(4,5)6;1-12(2,3)14-8-10-7-11(9-14)15(10)13(4,5)6;2*1-11-10-14(12(2,3)4)8-9-15(11)13(5,6)7;1-12(2,3)11-7-9-14(10-8-11)13(4,5)6;1-11(2,3)13-7-8-14(10(15)9-13)12(4,5)6;1-11(2,3)13-7-9-14(10-8-13)12(4,5)6/h11-12H,7-10H2,1-6H3;10-11H,7-9H2,1-6H3;2*11H,8-10H2,1-7H3;11H,7-10H2,1-6H3;7-9H2,1-6H3;7-10H2,1-6H3/t;;2*11-;;;/m..00.../s1.
What are the key properties of 3,6-ditert-butyl-3,6-diazabicyclo[3.1.1]heptane;3,8-ditert-butyl-3,8-diazabicyclo[3.2.1]octane;bis((2S)-1,4-ditert-butyl-2-methylpiperazine);1,4-ditert-butylpiperazine;1,4-ditert-butylpiperazin-2-one;1,4-ditert-butylpiperidine?
3,6-ditert-butyl-3,6-diazabicyclo[3.1.1]heptane;3,8-ditert-butyl-3,8-diazabicyclo[3.2.1]octane;bis((2S)-1,4-ditert-butyl-2-methylpiperazine);1,4-ditert-butylpiperazine;1,4-ditert-butylpiperazin-2-one;1,4-ditert-butylpiperidine has a molecular weight of 1467.58 g/mol, XLogP of 17.72, 0 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-3,6-diazabicyclo[3.1.1]heptane;3,8-ditert-butyl-3,8-diazabicyclo[3.2.1]octane;bis((2S)-1,4-ditert-butyl-2-methylpiperazine);1,4-ditert-butylpiperazine;1,4-ditert-butylpiperazin-2-one;1,4-ditert-butylpiperidine is sourced from PubChem (CID 163776202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).