3-butan-2-yl-6-[(4-ethylpiperazin-1-yl)methyl]-3-azabicyclo[3.1.1]heptane;6-butan-2-yl-3-[(1-propan-2-ylpiperidin-4-yl)methyl]-3,6-diazabicyclo[3.1.1]heptane

C35H68N6 — CID 171564611

IUPAC3-butan-2-yl-6-[(4-ethylpiperazin-1-yl)methyl]-3-azabicyclo[3.1.1]heptane;6-butan-2-yl-3-[(1-propan-2-ylpiperidin-4-yl)methyl]-3,6-diazabicyclo[3.1.1]heptane
SMILESCCC(C)N1C2CC1CN(CC1CCN(C(C)C)CC1)C2.CCC(C)N1CC2CC(C1)C2CN1CCN(CC)CC1
InChIInChI=1S/C18H35N3.C17H33N3/c1-5-15(4)21-17-10-18(21)13-19(12-17)11-16-6-8-20(9-7-16)14(2)3;1-4-14(3)20-11-15-10-16(12-20)17(15)13-19-8-6-18(5-2)7-9-19/h14-18H,5-13H2,1-4H3;14-17H,4-13H2,1-3H3
InChIKeyZRTQGFDXYBKEQK-UHFFFAOYSA-N
MW572.97 g/mol
LogP4.65
Rot. Bonds10

About 3-butan-2-yl-6-[(4-ethylpiperazin-1-yl)methyl]-3-azabicyclo[3.1.1]heptane;6-butan-2-yl-3-[(1-propan-2-ylpiperidin-4-yl)methyl]-3,6-diazabicyclo[3.1.1]heptane

3-butan-2-yl-6-[(4-ethylpiperazin-1-yl)methyl]-3-azabicyclo[3.1.1]heptane;6-butan-2-yl-3-[(1-propan-2-ylpiperidin-4-yl)methyl]-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 171564611) has the molecular formula C35H68N6 and a molecular weight of 572.97 g/mol. Its IUPAC name is 3-butan-2-yl-6-[(4-ethylpiperazin-1-yl)methyl]-3-azabicyclo[3.1.1]heptane;6-butan-2-yl-3-[(1-propan-2-ylpiperidin-4-yl)methyl]-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-butan-2-yl-6-[(4-ethylpiperazin-1-yl)methyl]-3-azabicyclo[3.1.1]heptane;6-butan-2-yl-3-[(1-propan-2-ylpiperidin-4-yl)methyl]-3,6-diazabicyclo[3.1.1]heptane
PubChem CID171564611
Molecular FormulaC35H68N6
Molecular Weight572.97 g/mol
Exact Mass572.55
IUPAC Name3-butan-2-yl-6-[(4-ethylpiperazin-1-yl)methyl]-3-azabicyclo[3.1.1]heptane;6-butan-2-yl-3-[(1-propan-2-ylpiperidin-4-yl)methyl]-3,6-diazabicyclo[3.1.1]heptane
SMILESCCC(C)N1C2CC1CN(CC1CCN(C(C)C)CC1)C2.CCC(C)N1CC2CC(C1)C2CN1CCN(CC)CC1
InChIInChI=1S/C18H35N3.C17H33N3/c1-5-15(4)21-17-10-18(21)13-19(12-17)11-16-6-8-20(9-7-16)14(2)3;1-4-14(3)20-11-15-10-16(12-20)17(15)13-19-8-6-18(5-2)7-9-19/h14-18H,5-13H2,1-4H3;14-17H,4-13H2,1-3H3
InChIKeyZRTQGFDXYBKEQK-UHFFFAOYSA-N
XLogP4.65
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.97
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-butan-2-yl-6-[(4-ethylpiperazin-1-yl)methyl]-3-azabicyclo[3.1.1]heptane;6-butan-2-yl-3-[(1-propan-2-ylpiperidin-4-yl)methyl]-3,6-diazabicyclo[3.1.1]heptane with MolForge

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Related Compounds

Bis(2,2-difluoro-1,4-di(propan-2-yl)piperidine);bis(3,3-difluoro-1,4-di(propan-2-yl)piperidine);bis(1,3-di(propan-2-yl)azetidine);1,4-di(propan-2-yl)piperazine;bis(1,4-di(propan-2-yl)piperidine)
CID 164982093
1-[1,3-Bis[4-(1,1-dimethylpiperidin-1-ium-4-yl)-1-methylpiperidin-1-ium-1-yl]propan-2-yl]-4-[1-[1,3-bis[4-(1,1-dimethylpiperidin-1-ium-4-yl)-1-methylpiperidin-1-ium-1-yl]propan-2-yl]-1-methylpiperidin-1-ium-4-yl]-1-methylpiperidin-1-ium
CID 54501538
1-Hexadecyl-4-[6-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-2,3,4,5-tetramethylhexyl]-1,4-diazoniabicyclo[2.2.2]octane
CID 57831551
1-[2-(1-tert-butylazetidin-3-yl)ethyl]-4-propan-2-ylpiperazine;1-tert-butyl-4-[(3-tert-butylazetidin-1-yl)methyl]piperidine;1-tert-butyl-4-(1-tert-butylazetidin-3-yl)piperidine;4-tert-butyl-1-(1-tert-butylazetidin-3-yl)piperidine;1-tert-butyl-4-[2-(1-tert-butylpiperidin-4-yl)ethyl]piperazine;1-tert-butyl-4-[[(3S)-1-tert-butylpiperidin-3-yl]methyl]piperazine;3-tert-butyl-1-(5,5-dimethylhexyl)azetidine;1-tert-butyl-4-(4,4-dimethylpentyl)piperazine;4-tert-butyl-1-[1-(2,2-dimethylpropyl)azetidin-3-yl]piperidine;4-(4,4-dimethylpentyl)-1-methyl-1-propan-2-ylpiperazin-1-ium
CID 157246839
1-(3-Methylbutyl)-3-propan-2-ylpiperidine;bis(1-(3-methylbutyl)-4-propan-2-ylpiperidine);1-(4-methylpentyl)-3-propan-2-ylazetidine;3-propan-2-yl-1-(2,2,4-trimethylpentyl)piperidine;4-propan-2-yl-1-(2,2,4-trimethylpentyl)piperidine
CID 157260003
1,2-dimethyl-4-propan-2-ylpiperazine;3-ethyl-4-methyl-1-propan-2-ylpiperidine;1-methyl-4-propan-2-ylpiperazine;bis((2S,6R)-1,2,6-trimethyl-4-propan-2-ylpiperazine);(2R,6R)-1,2,6-trimethyl-4-propan-2-ylpiperazine
CID 157441301
Ethane;tris(3-propan-2-yl-3-azabicyclo[3.1.1]heptane)
CID 157565379
1,2-Dimethyl-1-propylpiperidin-1-ium;1,3-dimethyl-1-propylpiperidin-1-ium;1,4-dimethyl-1-propylpiperidin-1-ium;1,2,3-trimethyl-1-propylpiperidin-1-ium;1,2,4-trimethyl-1-propylpiperidin-1-ium;1,2,6-trimethyl-1-propylpiperidin-1-ium;1,3,4-trimethyl-1-propylpiperidin-1-ium
CID 158191215
bis((3S,4R)-1-cyclobutyl-4-ethyl-3-propan-2-ylpiperidine);bis((3R,4R)-1-cyclobutyl-4-ethyl-3-propan-2-ylpiperidine);bis((3S,4R)-1-cyclobutyl-4-(3-methylbutyl)-3-propan-2-ylpiperidine);bis((3R,4R)-1-cyclobutyl-4-(3-methylbutyl)-3-propan-2-ylpiperidine);bis((3S,4R)-1-cyclobutyl-3-propan-2-yl-4-propylpiperidine);bis((3R,4R)-1-cyclobutyl-3-propan-2-yl-4-propylpiperidine)
CID 158296640
bis((3S,4R)-1-cyclobutyl-4-ethyl-3-propan-2-ylpiperidine);bis((3R,4R)-1-cyclobutyl-4-ethyl-3-propan-2-ylpiperidine);(3S,4R)-1-cyclobutyl-4-(3-methylbutyl)-3-propan-2-ylpiperidine;(3R,4R)-1-cyclobutyl-4-(3-methylbutyl)-3-propan-2-ylpiperidine;bis((3S,4R)-1-cyclobutyl-3-propan-2-yl-4-propylpiperidine);bis((3R,4R)-1-cyclobutyl-3-propan-2-yl-4-propylpiperidine);(3S,4R)-4-methyl-3-propan-2-yl-1-propylpiperidine;(3R,4R)-4-methyl-3-propan-2-yl-1-propylpiperidine
CID 158633136
3-Tert-butyl-3-azabicyclo[3.1.1]heptane;1-tert-butyl-4-ethylpiperazine;1-tert-butyl-4-methylpiperazine;1-tert-butylpiperidine;methane
CID 158753084
1-(2-Ethyl-3-methylbutyl)-4-methylpiperazine;4-(2-ethyl-3-methylbutyl)-1-methylpiperidine;1-ethyl-4-(3-methylbutyl)piperidine;1-ethyl-4-(2-methylpropyl)piperidine;bis(4-(3-methylbutyl)-1-propan-2-ylpiperidine);1-methyl-4-(2-methylpropyl)piperidine;4-(2-methylpropyl)-1-propan-2-ylpiperidine
CID 158759183

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-6-[(4-ethylpiperazin-1-yl)methyl]-3-azabicyclo[3.1.1]heptane;6-butan-2-yl-3-[(1-propan-2-ylpiperidin-4-yl)methyl]-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 3-butan-2-yl-6-[(4-ethylpiperazin-1-yl)methyl]-3-azabicyclo[3.1.1]heptane;6-butan-2-yl-3-[(1-propan-2-ylpiperidin-4-yl)methyl]-3,6-diazabicyclo[3.1.1]heptane (CID 171564611) is 3-butan-2-yl-6-[(4-ethylpiperazin-1-yl)methyl]-3-azabicyclo[3.1.1]heptane;6-butan-2-yl-3-[(1-propan-2-ylpiperidin-4-yl)methyl]-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 3-butan-2-yl-6-[(4-ethylpiperazin-1-yl)methyl]-3-azabicyclo[3.1.1]heptane;6-butan-2-yl-3-[(1-propan-2-ylpiperidin-4-yl)methyl]-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 3-butan-2-yl-6-[(4-ethylpiperazin-1-yl)methyl]-3-azabicyclo[3.1.1]heptane;6-butan-2-yl-3-[(1-propan-2-ylpiperidin-4-yl)methyl]-3,6-diazabicyclo[3.1.1]heptane is CCC(C)N1C2CC1CN(CC1CCN(C(C)C)CC1)C2.CCC(C)N1CC2CC(C1)C2CN1CCN(CC)CC1.
What is the InChIKey of 3-butan-2-yl-6-[(4-ethylpiperazin-1-yl)methyl]-3-azabicyclo[3.1.1]heptane;6-butan-2-yl-3-[(1-propan-2-ylpiperidin-4-yl)methyl]-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is ZRTQGFDXYBKEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3.C17H33N3/c1-5-15(4)21-17-10-18(21)13-19(12-17)11-16-6-8-20(9-7-16)14(2)3;1-4-14(3)20-11-15-10-16(12-20)17(15)13-19-8-6-18(5-2)7-9-19/h14-18H,5-13H2,1-4H3;14-17H,4-13H2,1-3H3.
What are the key properties of 3-butan-2-yl-6-[(4-ethylpiperazin-1-yl)methyl]-3-azabicyclo[3.1.1]heptane;6-butan-2-yl-3-[(1-propan-2-ylpiperidin-4-yl)methyl]-3,6-diazabicyclo[3.1.1]heptane?
3-butan-2-yl-6-[(4-ethylpiperazin-1-yl)methyl]-3-azabicyclo[3.1.1]heptane;6-butan-2-yl-3-[(1-propan-2-ylpiperidin-4-yl)methyl]-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 572.97 g/mol, XLogP of 4.65, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-6-[(4-ethylpiperazin-1-yl)methyl]-3-azabicyclo[3.1.1]heptane;6-butan-2-yl-3-[(1-propan-2-ylpiperidin-4-yl)methyl]-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 171564611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).