ethane;2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-propan-2-yl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;2-propan-2-yl-2-azabicyclo[2.2.1]heptane;2-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane

C45H95N7O — CID 159699744

IUPACethane;2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-propan-2-yl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;2-propan-2-yl-2-azabicyclo[2.2.1]heptane;2-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane
SMILESCC.CC.CC.CC.CC(C)N1CC2CC1CN2.CC(C)N1CC2CCC1C2.CC(C)N1CCN2C(=O)CCC2C1.CC(C)N1CCN2CCCC2C1
InChIInChI=1S/C10H18N2O.C10H20N2.C9H17N.C8H16N2.4C2H6/c1-8(2)11-5-6-12-9(7-11)3-4-10(12)13;1-9(2)12-7-6-11-5-3-4-10(11)8-12;1-7(2)10-6-8-3-4-9(10)5-8;1-6(2)10-5-7-3-8(10)4-9-7;4*1-2/h8-9H,3-7H2,1-2H3;9-10H,3-8H2,1-2H3;7-9H,3-6H2,1-2H3;6-9H,3-5H2,1-2H3;4*1-2H3
InChIKeyMXLUCIBACBZUQX-UHFFFAOYSA-N
MW750.30 g/mol
LogP8.30
Rot. Bonds4

About ethane;2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-propan-2-yl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;2-propan-2-yl-2-azabicyclo[2.2.1]heptane;2-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane

ethane;2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-propan-2-yl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;2-propan-2-yl-2-azabicyclo[2.2.1]heptane;2-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 159699744) has the molecular formula C45H95N7O and a molecular weight of 750.30 g/mol. Its IUPAC name is ethane;2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-propan-2-yl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;2-propan-2-yl-2-azabicyclo[2.2.1]heptane;2-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Nameethane;2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-propan-2-yl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;2-propan-2-yl-2-azabicyclo[2.2.1]heptane;2-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane
PubChem CID159699744
Molecular FormulaC45H95N7O
Molecular Weight750.30 g/mol
Exact Mass749.76
IUPAC Nameethane;2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-propan-2-yl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;2-propan-2-yl-2-azabicyclo[2.2.1]heptane;2-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane
SMILESCC.CC.CC.CC.CC(C)N1CC2CC1CN2.CC(C)N1CC2CCC1C2.CC(C)N1CCN2C(=O)CCC2C1.CC(C)N1CCN2CCCC2C1
InChIInChI=1S/C10H18N2O.C10H20N2.C9H17N.C8H16N2.4C2H6/c1-8(2)11-5-6-12-9(7-11)3-4-10(12)13;1-9(2)12-7-6-11-5-3-4-10(11)8-12;1-7(2)10-6-8-3-4-9(10)5-8;1-6(2)10-5-7-3-8(10)4-9-7;4*1-2/h8-9H,3-7H2,1-2H3;9-10H,3-8H2,1-2H3;7-9H,3-6H2,1-2H3;6-9H,3-5H2,1-2H3;4*1-2H3
InChIKeyMXLUCIBACBZUQX-UHFFFAOYSA-N
XLogP8.30
TPSA48.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.30
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethane;2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-propan-2-yl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;2-propan-2-yl-2-azabicyclo[2.2.1]heptane;2-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane with MolForge

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Related Compounds

bis(3,5-dimethyl-1-(1-propan-2-ylpyrrolidin-3-yl)piperidine);bis(N-methyl-N-(1-methylpyrrolidin-3-yl)-1-propan-2-ylpiperidin-4-amine);N-[1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]acetamide;1-[1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]propan-2-one
CID 157140079
2,6-dimethyl-1,4-di(propan-2-yl)piperazine;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;N,1-di(propan-2-yl)piperidin-3-amine;N,1-di(propan-2-yl)piperidin-4-amine;2-methyl-1,4-di(propan-2-yl)piperazine;1-(4-propan-2-ylpiperazin-1-yl)-2-(1-propan-2-ylpyrrolidin-3-yl)ethanone;1-propan-2-yl-4-(1-propan-2-ylpiperidin-4-yl)piperazine;1-propan-2-yl-N-(1-propan-2-ylpiperidin-4-yl)piperidin-3-amine;1-propan-2-yl-N-[1-(1-propan-2-ylpyrrolidin-3-yl)cyclopropyl]piperidin-4-amine;1-propan-2-yl-4-[2-(1-propan-2-ylpyrrolidin-3-yl)ethyl]piperazine;1-propan-2-yl-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]piperidin-4-amine;1-propan-2-yl-4-(1-propan-2-ylpyrrolidin-3-yl)piperazine;1-propan-2-yl-N-(1-propan-2-ylpyrrolidin-3-yl)piperidine-4-carboxamide
CID 158330700
(2R)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-propan-2-ylpyrrolidine-2-carboxamide;(2R)-N-[2-(dimethylamino)ethyl]-N-methyl-1-propan-2-ylpyrrolidine-2-carboxamide;(2R)-N-[2-(dimethylamino)ethyl]-1-propan-2-ylpyrrolidine-2-carboxamide;(2R)-N-[3-(dimethylamino)propyl]-1-propan-2-ylpyrrolidine-2-carboxamide;(3S)-2,5-dimethyl-N-propan-2-ylhexan-3-amine;(2R)-N-methyl-N-(1-methylpiperidin-4-yl)-1-propan-2-ylpyrrolidine-2-carboxamide;(4-methylpiperazin-1-yl)-[(2R)-1-propan-2-ylpyrrolidin-2-yl]methanone;(2R)-3-methyl-1-piperidin-1-yl-N-propan-2-ylbutan-2-amine;(2R)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1-propan-2-ylpyrrolidine-2-carboxamide;[(2R)-1-propan-2-ylpyrrolidin-2-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;(2R)-1-N,1-N,3-trimethyl-2-N-propan-2-ylbutane-1,2-diamine
CID 158560235
2,6-dimethyl-1,4-di(propan-2-yl)piperazine;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;2,7-di(propan-2-yl)-2,7-diazaspiro[4.4]nonane;1,4-di(propan-2-yl)piperazine;N,1-di(propan-2-yl)piperidin-3-amine;N,1-di(propan-2-yl)piperidin-4-amine;methane;2-methyl-1,4-di(propan-2-yl)piperazine;1-propan-2-yl-N-(1-propan-2-ylpiperidin-4-yl)piperidin-3-amine;1-propan-2-yl-4-(1-propan-2-ylpyrrolidin-3-yl)piperazine;1-propan-2-yl-N-(1-propan-2-ylpyrrolidin-3-yl)piperidine-4-carboxamide
CID 158936677
ethane;2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-propan-2-yl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;2-propan-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;2-propan-2-yl-2-azabicyclo[2.2.1]heptane;2-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane
CID 160713583
ethane;methane;2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-propan-2-yl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;2-propan-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;2-propan-2-yl-2-azabicyclo[2.2.1]heptane;2-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane
CID 161590658
ethane;2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-propan-2-yl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;2-propan-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;2-propan-2-yl-2-azabicyclo[2.2.1]heptane;2-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane
CID 161616616

Frequently Asked Questions

What is the IUPAC name of ethane;2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-propan-2-yl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;2-propan-2-yl-2-azabicyclo[2.2.1]heptane;2-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of ethane;2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-propan-2-yl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;2-propan-2-yl-2-azabicyclo[2.2.1]heptane;2-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane (CID 159699744) is ethane;2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-propan-2-yl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;2-propan-2-yl-2-azabicyclo[2.2.1]heptane;2-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for ethane;2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-propan-2-yl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;2-propan-2-yl-2-azabicyclo[2.2.1]heptane;2-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for ethane;2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-propan-2-yl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;2-propan-2-yl-2-azabicyclo[2.2.1]heptane;2-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane is CC.CC.CC.CC.CC(C)N1CC2CC1CN2.CC(C)N1CC2CCC1C2.CC(C)N1CCN2C(=O)CCC2C1.CC(C)N1CCN2CCCC2C1.
What is the InChIKey of ethane;2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-propan-2-yl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;2-propan-2-yl-2-azabicyclo[2.2.1]heptane;2-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is MXLUCIBACBZUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O.C10H20N2.C9H17N.C8H16N2.4C2H6/c1-8(2)11-5-6-12-9(7-11)3-4-10(12)13;1-9(2)12-7-6-11-5-3-4-10(11)8-12;1-7(2)10-6-8-3-4-9(10)5-8;1-6(2)10-5-7-3-8(10)4-9-7;4*1-2/h8-9H,3-7H2,1-2H3;9-10H,3-8H2,1-2H3;7-9H,3-6H2,1-2H3;6-9H,3-5H2,1-2H3;4*1-2H3.
What are the key properties of ethane;2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-propan-2-yl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;2-propan-2-yl-2-azabicyclo[2.2.1]heptane;2-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane?
ethane;2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-propan-2-yl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;2-propan-2-yl-2-azabicyclo[2.2.1]heptane;2-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 750.30 g/mol, XLogP of 8.30, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-propan-2-yl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;2-propan-2-yl-2-azabicyclo[2.2.1]heptane;2-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 159699744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).