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;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;7-tert-butyl-1,7-diazaspiro[4.4]nonane;ethane

C52H112N8 — CID 157444226

IUPAC2-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;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;7-tert-butyl-1,7-diazaspiro[4.4]nonane;ethane
SMILESCC.CC.CC.CC.CC(C)(C)N1CC2CCC(C1)N2.CC(C)(C)N1CCC2(CCCN2)C1.CC(C)(C)N1CCN2CCCC2C1.CC(C)(C)N1CCN2CCCCC2C1
InChIInChI=1S/C12H24N2.2C11H22N2.C10H20N2.4C2H6/c1-12(2,3)14-9-8-13-7-5-4-6-11(13)10-14;1-10(2,3)13-8-6-11(9-13)5-4-7-12-11;1-11(2,3)13-8-7-12-6-4-5-10(12)9-13;1-10(2,3)12-6-8-4-5-9(7-12)11-8;4*1-2/h11H,4-10H2,1-3H3;12H,4-9H2,1-3H3;10H,4-9H2,1-3H3;8-9,11H,4-7H2,1-3H3;4*1-2H3
InChIKeyBSAKBDPBQLABBY-UHFFFAOYSA-N
MW849.52 g/mol
LogP10.46
Rot. Bonds

About 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;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;7-tert-butyl-1,7-diazaspiro[4.4]nonane;ethane

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;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;7-tert-butyl-1,7-diazaspiro[4.4]nonane;ethane (PubChem CID 157444226) has the molecular formula C52H112N8 and a molecular weight of 849.52 g/mol. Its IUPAC name is 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;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;7-tert-butyl-1,7-diazaspiro[4.4]nonane;ethane.

Molecular Properties

Compound Name2-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;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;7-tert-butyl-1,7-diazaspiro[4.4]nonane;ethane
PubChem CID157444226
Molecular FormulaC52H112N8
Molecular Weight849.52 g/mol
Exact Mass848.90
IUPAC Name2-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;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;7-tert-butyl-1,7-diazaspiro[4.4]nonane;ethane
SMILESCC.CC.CC.CC.CC(C)(C)N1CC2CCC(C1)N2.CC(C)(C)N1CCC2(CCCN2)C1.CC(C)(C)N1CCN2CCCC2C1.CC(C)(C)N1CCN2CCCCC2C1
InChIInChI=1S/C12H24N2.2C11H22N2.C10H20N2.4C2H6/c1-12(2,3)14-9-8-13-7-5-4-6-11(13)10-14;1-10(2,3)13-8-6-11(9-13)5-4-7-12-11;1-11(2,3)13-8-7-12-6-4-5-10(12)9-13;1-10(2,3)12-6-8-4-5-9(7-12)11-8;4*1-2/h11H,4-10H2,1-3H3;12H,4-9H2,1-3H3;10H,4-9H2,1-3H3;8-9,11H,4-7H2,1-3H3;4*1-2H3
InChIKeyBSAKBDPBQLABBY-UHFFFAOYSA-N
XLogP10.46
TPSA43.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.52
LogP ≤ 510.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;7-tert-butyl-1,7-diazaspiro[4.4]nonane;ethane 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

2,2-dimethyl-1,4-di(propan-2-yl)piperazine;N,N-dimethyl-4-(2-methylpropyl)-1-propan-2-ylpyrrolidin-3-amine;1,4-di(propan-2-yl)piperazine;bis(N,1-di(propan-2-yl)piperidin-3-amine);N-methyl-4-(2-methylpropyl)-1-propan-2-ylpyrrolidin-3-amine;3-methyl-3-(2-methylpropyl)-1-propan-2-ylpyrrolidine;4-(2-methylpropyl)-1-propan-2-ylpyrrolidin-3-amine
CID 157250433
CID 158315073
CID 158315073
8a-methyl-2-propan-2-yl-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazine;3,3-dimethyl-1-propan-2-ylpiperazine;3,5-dimethyl-1-propan-2-ylpiperazine;3-ethyl-1-propan-2-ylpiperazine;1-methyl-4-propan-2-ylpiperazine;3-methyl-1-propan-2-ylpiperazine;2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;7-propan-2-yl-4,7-diazaspiro[2.5]octane;1-propan-2-yl-1,4-diazepane;1-propan-2-yl-3-pyrrolidin-1-ylpyrrolidine
CID 158670066
(3aS,7aR)-2,3a,7a-trimethyl-6-propan-2-yl-1,2,3,4,5,7-hexahydropyrrolo[2,3-c]pyridine;(4aS,7aS)-4a,6,7a-trimethyl-1-propan-2-yl-3,4,5,7-tetrahydro-2H-pyrrolo[3,4-b]pyridine;(3aS,7aR)-1,3a,7a-trimethyl-6-propan-2-yl-3,4,5,7-tetrahydro-2H-pyrrolo[2,3-c]pyridine;(1R,5S)-1,3,5-trimethyl-6-propan-2-yl-3,6-diazabicyclo[3.2.0]heptane
CID 159107115
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
CID 160584436
CID 160584436
CID 160773093
CID 160773093
5,14,23,32-Tetramethyl-2,11,14,20,29,37,38,39,40-nonaza-5,23,32-triazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 124454285
5,14,23,32-Tetramethyl-2,5,11,14,20,23,29,32,37,38,39,40-dodecazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 124454286
5,14,23,32-Tetramethyl-5,14,23,32,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 175751018

Frequently Asked Questions

What is the IUPAC name of 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;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;7-tert-butyl-1,7-diazaspiro[4.4]nonane;ethane?
The IUPAC name of 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;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;7-tert-butyl-1,7-diazaspiro[4.4]nonane;ethane (CID 157444226) is 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;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;7-tert-butyl-1,7-diazaspiro[4.4]nonane;ethane.
What is the SMILES notation for 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;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;7-tert-butyl-1,7-diazaspiro[4.4]nonane;ethane?
The canonical SMILES for 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;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;7-tert-butyl-1,7-diazaspiro[4.4]nonane;ethane is CC.CC.CC.CC.CC(C)(C)N1CC2CCC(C1)N2.CC(C)(C)N1CCC2(CCCN2)C1.CC(C)(C)N1CCN2CCCC2C1.CC(C)(C)N1CCN2CCCCC2C1.
What is the InChIKey of 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;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;7-tert-butyl-1,7-diazaspiro[4.4]nonane;ethane?
The InChIKey is BSAKBDPBQLABBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2.2C11H22N2.C10H20N2.4C2H6/c1-12(2,3)14-9-8-13-7-5-4-6-11(13)10-14;1-10(2,3)13-8-6-11(9-13)5-4-7-12-11;1-11(2,3)13-8-7-12-6-4-5-10(12)9-13;1-10(2,3)12-6-8-4-5-9(7-12)11-8;4*1-2/h11H,4-10H2,1-3H3;12H,4-9H2,1-3H3;10H,4-9H2,1-3H3;8-9,11H,4-7H2,1-3H3;4*1-2H3.
What are the key properties of 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;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;7-tert-butyl-1,7-diazaspiro[4.4]nonane;ethane?
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;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;7-tert-butyl-1,7-diazaspiro[4.4]nonane;ethane has a molecular weight of 849.52 g/mol, XLogP of 10.46, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;7-tert-butyl-1,7-diazaspiro[4.4]nonane;ethane is sourced from PubChem (CID 157444226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).