(1S,4S)-2-tert-butyl-5-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane;4-tert-butyl-1-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]piperidine;4-tert-butyl-1-[[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]methyl]piperidine;1-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;bis(1-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]propyl]piperazine)

C121H241N13O7 — CID 158220806

IUPAC(1S,4S)-2-tert-butyl-5-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane;4-tert-butyl-1-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]piperidine;4-tert-butyl-1-[[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]methyl]piperidine;1-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;bis(1-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]propyl]piperazine)
SMILESCC(C)(C)CCN1CCC(CN2CCC(C(C)(C)C)CC2)CC1.CC(C)(C)CCN1CCC(CN2C[C@@H]3C[C@H]2CN3C(C)(C)C)CC1.CC(C)(C)OCCN1CCN(CC2CC(OC(C)(C)C)C2)CC1.CC(C)(C)OCN1CCC(CN2CCC(C(C)(C)C)CC2)CC1.CC(CN1CCN(CC2CC(OC(C)(C)C)C2)CC1)OC(C)(C)C.CC(CN1CCN(CC2CC(OC(C)(C)C)C2)CC1)OC(C)(C)C
InChIInChI=1S/C21H41N3.C21H42N2.2C20H40N2O2.C20H40N2O.C19H38N2O2/c1-20(2,3)9-12-22-10-7-17(8-11-22)14-23-15-19-13-18(23)16-24(19)21(4,5)6;1-20(2,3)11-16-22-12-7-18(8-13-22)17-23-14-9-19(10-15-23)21(4,5)6;2*1-16(23-19(2,3)4)14-21-8-10-22(11-9-21)15-17-12-18(13-17)24-20(5,6)7;1-19(2,3)18-9-13-21(14-10-18)15-17-7-11-22(12-8-17)16-23-20(4,5)6;1-18(2,3)22-12-11-20-7-9-21(10-8-20)15-16-13-17(14-16)23-19(4,5)6/h17-19H,7-16H2,1-6H3;18-19H,7-17H2,1-6H3;2*16-18H,8-15H2,1-7H3;17-18H,7-16H2,1-6H3;16-17H,7-15H2,1-6H3/t18-,19-;;;;;/m0...../s1
InChIKeyGDFJQWNLSKZQGK-YXWQQOMMSA-N
MW1990.34 g/mol
LogP22.63
Rot. Bonds30

About (1S,4S)-2-tert-butyl-5-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane;4-tert-butyl-1-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]piperidine;4-tert-butyl-1-[[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]methyl]piperidine;1-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;bis(1-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]propyl]piperazine)

(1S,4S)-2-tert-butyl-5-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane;4-tert-butyl-1-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]piperidine;4-tert-butyl-1-[[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]methyl]piperidine;1-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;bis(1-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]propyl]piperazine) (PubChem CID 158220806) has the molecular formula C121H241N13O7 and a molecular weight of 1990.34 g/mol. Its IUPAC name is (1S,4S)-2-tert-butyl-5-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane;4-tert-butyl-1-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]piperidine;4-tert-butyl-1-[[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]methyl]piperidine;1-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;bis(1-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]propyl]piperazine).

Molecular Properties

Compound Name(1S,4S)-2-tert-butyl-5-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane;4-tert-butyl-1-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]piperidine;4-tert-butyl-1-[[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]methyl]piperidine;1-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;bis(1-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]propyl]piperazine)
PubChem CID158220806
Molecular FormulaC121H241N13O7
Molecular Weight1990.34 g/mol
Exact Mass1988.89
IUPAC Name(1S,4S)-2-tert-butyl-5-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane;4-tert-butyl-1-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]piperidine;4-tert-butyl-1-[[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]methyl]piperidine;1-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;bis(1-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]propyl]piperazine)
SMILESCC(C)(C)CCN1CCC(CN2CCC(C(C)(C)C)CC2)CC1.CC(C)(C)CCN1CCC(CN2C[C@@H]3C[C@H]2CN3C(C)(C)C)CC1.CC(C)(C)OCCN1CCN(CC2CC(OC(C)(C)C)C2)CC1.CC(C)(C)OCN1CCC(CN2CCC(C(C)(C)C)CC2)CC1.CC(CN1CCN(CC2CC(OC(C)(C)C)C2)CC1)OC(C)(C)C.CC(CN1CCN(CC2CC(OC(C)(C)C)C2)CC1)OC(C)(C)C
InChIInChI=1S/C21H41N3.C21H42N2.2C20H40N2O2.C20H40N2O.C19H38N2O2/c1-20(2,3)9-12-22-10-7-17(8-11-22)14-23-15-19-13-18(23)16-24(19)21(4,5)6;1-20(2,3)11-16-22-12-7-18(8-13-22)17-23-14-9-19(10-15-23)21(4,5)6;2*1-16(23-19(2,3)4)14-21-8-10-22(11-9-21)15-17-12-18(13-17)24-20(5,6)7;1-19(2,3)18-9-13-21(14-10-18)15-17-7-11-22(12-8-17)16-23-20(4,5)6;1-18(2,3)22-12-11-20-7-9-21(10-8-20)15-16-13-17(14-16)23-19(4,5)6/h17-19H,7-16H2,1-6H3;18-19H,7-17H2,1-6H3;2*16-18H,8-15H2,1-7H3;17-18H,7-16H2,1-6H3;16-17H,7-15H2,1-6H3/t18-,19-;;;;;/m0...../s1
InChIKeyGDFJQWNLSKZQGK-YXWQQOMMSA-N
XLogP22.63
TPSA106.73 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds30
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001990.34
LogP ≤ 522.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Analyze (1S,4S)-2-tert-butyl-5-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane;4-tert-butyl-1-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]piperidine;4-tert-butyl-1-[[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]methyl]piperidine;1-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;bis(1-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]propyl]piperazine) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-tert-butyl-5-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane;4-tert-butyl-1-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]piperidine;4-tert-butyl-1-[[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]methyl]piperidine;1-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;bis(1-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]propyl]piperazine)?
The IUPAC name of (1S,4S)-2-tert-butyl-5-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane;4-tert-butyl-1-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]piperidine;4-tert-butyl-1-[[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]methyl]piperidine;1-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;bis(1-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]propyl]piperazine) (CID 158220806) is (1S,4S)-2-tert-butyl-5-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane;4-tert-butyl-1-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]piperidine;4-tert-butyl-1-[[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]methyl]piperidine;1-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;bis(1-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]propyl]piperazine).
What is the SMILES notation for (1S,4S)-2-tert-butyl-5-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane;4-tert-butyl-1-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]piperidine;4-tert-butyl-1-[[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]methyl]piperidine;1-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;bis(1-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]propyl]piperazine)?
The canonical SMILES for (1S,4S)-2-tert-butyl-5-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane;4-tert-butyl-1-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]piperidine;4-tert-butyl-1-[[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]methyl]piperidine;1-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;bis(1-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]propyl]piperazine) is CC(C)(C)CCN1CCC(CN2CCC(C(C)(C)C)CC2)CC1.CC(C)(C)CCN1CCC(CN2C[C@@H]3C[C@H]2CN3C(C)(C)C)CC1.CC(C)(C)OCCN1CCN(CC2CC(OC(C)(C)C)C2)CC1.CC(C)(C)OCN1CCC(CN2CCC(C(C)(C)C)CC2)CC1.CC(CN1CCN(CC2CC(OC(C)(C)C)C2)CC1)OC(C)(C)C.CC(CN1CCN(CC2CC(OC(C)(C)C)C2)CC1)OC(C)(C)C.
What is the InChIKey of (1S,4S)-2-tert-butyl-5-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane;4-tert-butyl-1-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]piperidine;4-tert-butyl-1-[[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]methyl]piperidine;1-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;bis(1-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]propyl]piperazine)?
The InChIKey is GDFJQWNLSKZQGK-YXWQQOMMSA-N. The full InChI is InChI=1S/C21H41N3.C21H42N2.2C20H40N2O2.C20H40N2O.C19H38N2O2/c1-20(2,3)9-12-22-10-7-17(8-11-22)14-23-15-19-13-18(23)16-24(19)21(4,5)6;1-20(2,3)11-16-22-12-7-18(8-13-22)17-23-14-9-19(10-15-23)21(4,5)6;2*1-16(23-19(2,3)4)14-21-8-10-22(11-9-21)15-17-12-18(13-17)24-20(5,6)7;1-19(2,3)18-9-13-21(14-10-18)15-17-7-11-22(12-8-17)16-23-20(4,5)6;1-18(2,3)22-12-11-20-7-9-21(10-8-20)15-16-13-17(14-16)23-19(4,5)6/h17-19H,7-16H2,1-6H3;18-19H,7-17H2,1-6H3;2*16-18H,8-15H2,1-7H3;17-18H,7-16H2,1-6H3;16-17H,7-15H2,1-6H3/t18-,19-;;;;;/m0...../s1.
What are the key properties of (1S,4S)-2-tert-butyl-5-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane;4-tert-butyl-1-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]piperidine;4-tert-butyl-1-[[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]methyl]piperidine;1-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;bis(1-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]propyl]piperazine)?
(1S,4S)-2-tert-butyl-5-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane;4-tert-butyl-1-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]piperidine;4-tert-butyl-1-[[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]methyl]piperidine;1-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;bis(1-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]propyl]piperazine) has a molecular weight of 1990.34 g/mol, XLogP of 22.63, 30 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-tert-butyl-5-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane;4-tert-butyl-1-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]piperidine;4-tert-butyl-1-[[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]methyl]piperidine;1-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;bis(1-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]methyl]-4-[2-[(2-methylpropan-2-yl)oxy]propyl]piperazine) is sourced from PubChem (CID 158220806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).