(4S)-2-tert-butyl-5-[2,4-dimethyl-4-[1-(2,3,3-trimethylpentan-2-yl)piperidin-4-yl]pentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane;methane;propane

C33H69N3 — CID 153398672

IUPAC(4S)-2-tert-butyl-5-[2,4-dimethyl-4-[1-(2,3,3-trimethylpentan-2-yl)piperidin-4-yl]pentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane;methane;propane
SMILESC.CCC.CCC(C)(C)C(C)(C)N1CCC(C(C)(C)CC(C)(C)N2CC3C[C@H]2CN3C(C)(C)C)CC1
InChIInChI=1S/C29H57N3.C3H8.CH4/c1-13-27(7,8)29(11,12)30-16-14-22(15-17-30)26(5,6)21-28(9,10)32-20-23-18-24(32)19-31(23)25(2,3)4;1-3-2;/h22-24H,13-21H2,1-12H3;3H2,1-2H3;1H4/t23?,24-;;/m0../s1
InChIKeyOZIAFXHJVMDKAN-ABGFFBKXSA-N
MW507.94 g/mol
LogP8.72
Rot. Bonds7

About (4S)-2-tert-butyl-5-[2,4-dimethyl-4-[1-(2,3,3-trimethylpentan-2-yl)piperidin-4-yl]pentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane;methane;propane

(4S)-2-tert-butyl-5-[2,4-dimethyl-4-[1-(2,3,3-trimethylpentan-2-yl)piperidin-4-yl]pentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane;methane;propane (PubChem CID 153398672) has the molecular formula C33H69N3 and a molecular weight of 507.94 g/mol. Its IUPAC name is (4S)-2-tert-butyl-5-[2,4-dimethyl-4-[1-(2,3,3-trimethylpentan-2-yl)piperidin-4-yl]pentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane;methane;propane.

Molecular Properties

Compound Name(4S)-2-tert-butyl-5-[2,4-dimethyl-4-[1-(2,3,3-trimethylpentan-2-yl)piperidin-4-yl]pentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane;methane;propane
PubChem CID153398672
Molecular FormulaC33H69N3
Molecular Weight507.94 g/mol
Exact Mass507.55
IUPAC Name(4S)-2-tert-butyl-5-[2,4-dimethyl-4-[1-(2,3,3-trimethylpentan-2-yl)piperidin-4-yl]pentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane;methane;propane
SMILESC.CCC.CCC(C)(C)C(C)(C)N1CCC(C(C)(C)CC(C)(C)N2CC3C[C@H]2CN3C(C)(C)C)CC1
InChIInChI=1S/C29H57N3.C3H8.CH4/c1-13-27(7,8)29(11,12)30-16-14-22(15-17-30)26(5,6)21-28(9,10)32-20-23-18-24(32)19-31(23)25(2,3)4;1-3-2;/h22-24H,13-21H2,1-12H3;3H2,1-2H3;1H4/t23?,24-;;/m0../s1
InChIKeyOZIAFXHJVMDKAN-ABGFFBKXSA-N
XLogP8.72
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.94
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4S)-2-tert-butyl-5-[2,4-dimethyl-4-[1-(2,3,3-trimethylpentan-2-yl)piperidin-4-yl]pentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane;methane;propane with MolForge

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Related Compounds

(1R,4R)-2-tert-butyl-5-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 176841352
2-Tert-butyl-5-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 176841402
(1S,4S)-2-tert-butyl-5-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 176841758
8-[(2,3-Diethyl-2,3-dimethyl-5-azoniaspiro[4.5]decan-8-yl)methyl]-2,3-diethyl-2,3-dimethyl-5-azoniaspiro[4.5]decane
CID 59110829
5-[2-(dimethylamino)ethyl]-4-[3-(dimethylamino)propyl]-1-N,1-N,4-N,4-N,8-N,8-N-hexaethyl-6-[(1-methylpiperidin-3-yl)methyl]-6-[4-(1-methylpyrrolidin-2-yl)butan-2-yl]-5-(3-piperidin-1-ylpropyl)octane-1,4,8-triamine
CID 91463334
8-Ethyl-7-(5-ethyl-2-propan-2-yl-2,5-diazaspiro[3.5]nonan-9-yl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane
CID 129100655
7-[(2R)-2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propyl]-8a-methyl-2-propan-2-yl-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazine
CID 130220188
7-[(2R)-2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propyl]-8a-methyl-2-propan-2-yl-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazine
CID 130220230
(8aS)-7-[(2R)-2-[(8aR)-8a-methyl-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazin-2-yl]propyl]-8a-methyl-2-propan-2-yl-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazine
CID 130220389
8-[2-(9-Ethyl-2,9-diazaspiro[4.5]decan-2-yl)propyl]-9-methyl-2-propan-2-yl-2,9-diazaspiro[4.5]decane
CID 134510565
(1R,4R)-2-tert-butyl-5-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 135165025
(1S,4S)-2-tert-butyl-5-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 135165031

Frequently Asked Questions

What is the IUPAC name of (4S)-2-tert-butyl-5-[2,4-dimethyl-4-[1-(2,3,3-trimethylpentan-2-yl)piperidin-4-yl]pentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane;methane;propane?
The IUPAC name of (4S)-2-tert-butyl-5-[2,4-dimethyl-4-[1-(2,3,3-trimethylpentan-2-yl)piperidin-4-yl]pentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane;methane;propane (CID 153398672) is (4S)-2-tert-butyl-5-[2,4-dimethyl-4-[1-(2,3,3-trimethylpentan-2-yl)piperidin-4-yl]pentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane;methane;propane.
What is the SMILES notation for (4S)-2-tert-butyl-5-[2,4-dimethyl-4-[1-(2,3,3-trimethylpentan-2-yl)piperidin-4-yl]pentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane;methane;propane?
The canonical SMILES for (4S)-2-tert-butyl-5-[2,4-dimethyl-4-[1-(2,3,3-trimethylpentan-2-yl)piperidin-4-yl]pentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane;methane;propane is C.CCC.CCC(C)(C)C(C)(C)N1CCC(C(C)(C)CC(C)(C)N2CC3C[C@H]2CN3C(C)(C)C)CC1.
What is the InChIKey of (4S)-2-tert-butyl-5-[2,4-dimethyl-4-[1-(2,3,3-trimethylpentan-2-yl)piperidin-4-yl]pentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane;methane;propane?
The InChIKey is OZIAFXHJVMDKAN-ABGFFBKXSA-N. The full InChI is InChI=1S/C29H57N3.C3H8.CH4/c1-13-27(7,8)29(11,12)30-16-14-22(15-17-30)26(5,6)21-28(9,10)32-20-23-18-24(32)19-31(23)25(2,3)4;1-3-2;/h22-24H,13-21H2,1-12H3;3H2,1-2H3;1H4/t23?,24-;;/m0../s1.
What are the key properties of (4S)-2-tert-butyl-5-[2,4-dimethyl-4-[1-(2,3,3-trimethylpentan-2-yl)piperidin-4-yl]pentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane;methane;propane?
(4S)-2-tert-butyl-5-[2,4-dimethyl-4-[1-(2,3,3-trimethylpentan-2-yl)piperidin-4-yl]pentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane;methane;propane has a molecular weight of 507.94 g/mol, XLogP of 8.72, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-tert-butyl-5-[2,4-dimethyl-4-[1-(2,3,3-trimethylpentan-2-yl)piperidin-4-yl]pentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane;methane;propane is sourced from PubChem (CID 153398672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).