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);ethane

C88H196N10 — CID 158580278

IUPAC2,5-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);ethane
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)CN1CC2CC1CN2CC(C)C.CC(C)CN1CC2CC1CN2CC(C)C.CC(C)CN1CC2CCC1CN2CC(C)C.CC(C)CN1CC2CCC1CN2CC(C)C.CC(C)CN1CC2CN(CC(C)C)CC2C1
InChIInChI=1S/3C14H28N2.2C13H26N2.10C2H6/c1-11(2)5-15-7-13-9-16(6-12(3)4)10-14(13)8-15;2*1-11(2)7-15-9-14-6-5-13(15)10-16(14)8-12(3)4;2*1-10(2)6-14-8-13-5-12(14)9-15(13)7-11(3)4;10*1-2/h3*11-14H,5-10H2,1-4H3;2*10-13H,5-9H2,1-4H3;10*1-2H3
InChIKeyHTEAUGPDJJSTQF-UHFFFAOYSA-N
MW1394.61 g/mol
LogP21.43
Rot. Bonds20

About 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);ethane

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);ethane (PubChem CID 158580278) has the molecular formula C88H196N10 and a molecular weight of 1394.61 g/mol. Its IUPAC name is 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);ethane.

Molecular Properties

Compound Name2,5-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);ethane
PubChem CID158580278
Molecular FormulaC88H196N10
Molecular Weight1394.61 g/mol
Exact Mass1393.56
IUPAC Name2,5-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);ethane
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)CN1CC2CC1CN2CC(C)C.CC(C)CN1CC2CC1CN2CC(C)C.CC(C)CN1CC2CCC1CN2CC(C)C.CC(C)CN1CC2CCC1CN2CC(C)C.CC(C)CN1CC2CN(CC(C)C)CC2C1
InChIInChI=1S/3C14H28N2.2C13H26N2.10C2H6/c1-11(2)5-15-7-13-9-16(6-12(3)4)10-14(13)8-15;2*1-11(2)7-15-9-14-6-5-13(15)10-16(14)8-12(3)4;2*1-10(2)6-14-8-13-5-12(14)9-15(13)7-11(3)4;10*1-2/h3*11-14H,5-10H2,1-4H3;2*10-13H,5-9H2,1-4H3;10*1-2H3
InChIKeyHTEAUGPDJJSTQF-UHFFFAOYSA-N
XLogP21.43
TPSA32.40 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001394.61
LogP ≤ 521.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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);ethane 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
1,6-dimethyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;N-ethyl-N,1-dimethylpyrrolidin-4-id-3-amine;tris(N-ethyl-N,1,4-trimethylpyrrolidin-4-id-3-amine);tetrakis(yttrium)
CID 157564230
1,4-Bis(2-pyrrolidin-1-ylethyl)piperazine;1-(2-methylpropyl)-4-(2-pyrrolidin-1-ylethyl)piperazine;1-(2-methylpropyl)-4-(3-pyrrolidin-1-ylpropyl)piperazine;1-methyl-4-(2-pyrrolidin-1-ylethyl)piperazine;1-methyl-4-(3-pyrrolidin-1-ylpropyl)piperazine;bis(1-propyl-4-(2-pyrrolidin-1-ylethyl)piperazine);1-propyl-4-(3-pyrrolidin-1-ylpropyl)piperazine;1-(2-pyrrolidin-1-ylethyl)piperidine;1-(3-pyrrolidin-1-ylpropyl)piperidine
CID 157627723
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-(2,2-Dimethylpropyl)-8-methyl-2,8-diazaspiro[4.5]decane;2-(2,2-dimethylpropyl)-9-methyl-2,9-diazaspiro[4.5]decane;8-(2,2-dimethylpropyl)-2-methyl-2,8-diazaspiro[4.5]decane;2-(2,2-dimethylpropyl)-7-methyl-2,7-diazaspiro[4.4]nonane;7-(2,2-dimethylpropyl)-1-methyl-1,7-diazaspiro[4.4]nonane;3-(2,2-dimethylpropyl)-9-methyl-3,9-diazaspiro[5.5]undecane;9-(2,2-dimethylpropyl)-2-methyl-2,9-diazaspiro[5.5]undecane
CID 157922289
Carbanide;6,7,9,10-tetramethyl-5-azoniaspiro[4.5]decane;6,8,9,10-tetramethyl-5-azoniaspiro[4.5]decane;7,8,9,10-tetramethyl-5-azoniaspiro[4.5]decane;6,8,10-trimethyl-5-azoniaspiro[4.5]decane;6,9,10-trimethyl-5-azoniaspiro[4.5]decane;7,8,9-trimethyl-5-azoniaspiro[4.5]decane;7,8,10-trimethyl-5-azoniaspiro[4.5]decane
CID 158202630
2,5-Bis(2-methylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,5-bis(2-methylpropyl)bicyclo[2.2.2]octane;bis(2,5-bis(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptane);2,5-bis(2-methylpropyl)-2,5-diazabicyclo[2.2.2]octane;ethane
CID 158347310
Tert-butylcyclohexane;bis(4-tert-butyl-1-methylpiperidine);tris(1-(3,3-dimethylbutyl)-4-methylpiperazine);1-(3,3-dimethylbutyl)piperidine;1-(3,3-dimethylbutyl)pyrrolidine;tris(3-(2,2-dimethylpropyl)-1-methylpiperidine);tris(4-(2,2-dimethylpropyl)-1-methylpiperidine);2-(2,2-dimethylpropyl)-1-methylpyrrolidine;tris(3-(2,2-dimethylpropyl)-1-methylpyrrolidine);methane
CID 159046914
1-Tert-butyl-4-[(3-tert-butylazetidin-1-yl)methyl]piperidine;4-tert-butyl-1-(1-tert-butylazetidin-3-yl)-4-methylpiperidine;1-tert-butyl-4-(3-tert-butylazetidin-1-yl)piperidine;4-tert-butyl-1-(1-tert-butylazetidin-3-yl)piperidine;1-tert-butyl-4-[(4-tert-butylpiperidin-1-yl)methyl]piperidine;4-tert-butyl-1-[(1-tert-butylpyrrolidin-3-yl)methyl]-4-methylpiperidine;1-tert-butyl-4-[(1-tert-butylpyrrolidin-3-yl)methyl]piperazine;4-tert-butyl-1-[(1-tert-butylpyrrolidin-3-yl)methyl]piperidine;5-tert-butyl-2-(2,2-dimethylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;1-tert-butyl-3-(2,2-dimethylpropyl)pyrrolidine
CID 159268262
2,5-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;(1S,4S)-2,5-dimethyl-2,5-diazabicyclo[2.2.1]heptane;1,4-dimethyl-1,4-diazepane;1,4-dimethylpiperazine;(2S)-1,2,4-trimethylpiperazine;(2R)-1,2,4-trimethylpiperazine
CID 159408036
1,6-di(propan-2-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,5-di(propan-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;1,4-di(propan-2-yl)piperazine;1,3-di(propan-2-yl)piperidine;1,4-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)pyrrolidine;2-methyl-1,4-di(propan-2-yl)piperazine;3-(2-methylpropyl)-1-propan-2-ylpiperidine;2-(2-methylpropyl)-1-propan-2-ylpyrrolidine;3-(2-methylpropyl)-1-propan-2-ylpyrrolidine
CID 159641961
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);1,4-bis(2-methylpropyl)piperazine;ethane
CID 159884090

Frequently Asked Questions

What is the IUPAC name of 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);ethane?
The IUPAC name of 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);ethane (CID 158580278) is 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);ethane.
What is the SMILES notation for 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);ethane?
The canonical SMILES for 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);ethane is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)CN1CC2CC1CN2CC(C)C.CC(C)CN1CC2CC1CN2CC(C)C.CC(C)CN1CC2CCC1CN2CC(C)C.CC(C)CN1CC2CCC1CN2CC(C)C.CC(C)CN1CC2CN(CC(C)C)CC2C1.
What is the InChIKey of 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);ethane?
The InChIKey is HTEAUGPDJJSTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/3C14H28N2.2C13H26N2.10C2H6/c1-11(2)5-15-7-13-9-16(6-12(3)4)10-14(13)8-15;2*1-11(2)7-15-9-14-6-5-13(15)10-16(14)8-12(3)4;2*1-10(2)6-14-8-13-5-12(14)9-15(13)7-11(3)4;10*1-2/h3*11-14H,5-10H2,1-4H3;2*10-13H,5-9H2,1-4H3;10*1-2H3.
What are the key properties of 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);ethane?
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);ethane has a molecular weight of 1394.61 g/mol, XLogP of 21.43, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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);ethane is sourced from PubChem (CID 158580278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).