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

C31H65N3 — CID 142368420

IUPAC(1S,4S)-2-[2,4-dimethyl-4-[1-(2,3,3-trimethylpentan-2-yl)piperidin-4-yl]pentan-2-yl]-5-ethyl-2,5-diazabicyclo[2.2.1]heptane;methane;propane
SMILESC.CCC.CCN1C[C@@H]2C[C@H]1CN2C(C)(C)CC(C)(C)C1CCN(C(C)(C)C(C)(C)CC)CC1
InChIInChI=1S/C27H53N3.C3H8.CH4/c1-11-25(5,6)27(9,10)29-15-13-21(14-16-29)24(3,4)20-26(7,8)30-19-22-17-23(30)18-28(22)12-2;1-3-2;/h21-23H,11-20H2,1-10H3;3H2,1-2H3;1H4/t22-,23-;;/m0../s1
InChIKeyKWGVSGVXEHVGIH-YPSJUKSRSA-N
MW479.88 g/mol
LogP7.94
Rot. Bonds8

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

(1S,4S)-2-[2,4-dimethyl-4-[1-(2,3,3-trimethylpentan-2-yl)piperidin-4-yl]pentan-2-yl]-5-ethyl-2,5-diazabicyclo[2.2.1]heptane;methane;propane (PubChem CID 142368420) has the molecular formula C31H65N3 and a molecular weight of 479.88 g/mol. Its IUPAC name is (1S,4S)-2-[2,4-dimethyl-4-[1-(2,3,3-trimethylpentan-2-yl)piperidin-4-yl]pentan-2-yl]-5-ethyl-2,5-diazabicyclo[2.2.1]heptane;methane;propane.

Molecular Properties

Compound Name(1S,4S)-2-[2,4-dimethyl-4-[1-(2,3,3-trimethylpentan-2-yl)piperidin-4-yl]pentan-2-yl]-5-ethyl-2,5-diazabicyclo[2.2.1]heptane;methane;propane
PubChem CID142368420
Molecular FormulaC31H65N3
Molecular Weight479.88 g/mol
Exact Mass479.52
IUPAC Name(1S,4S)-2-[2,4-dimethyl-4-[1-(2,3,3-trimethylpentan-2-yl)piperidin-4-yl]pentan-2-yl]-5-ethyl-2,5-diazabicyclo[2.2.1]heptane;methane;propane
SMILESC.CCC.CCN1C[C@@H]2C[C@H]1CN2C(C)(C)CC(C)(C)C1CCN(C(C)(C)C(C)(C)CC)CC1
InChIInChI=1S/C27H53N3.C3H8.CH4/c1-11-25(5,6)27(9,10)29-15-13-21(14-16-29)24(3,4)20-26(7,8)30-19-22-17-23(30)18-28(22)12-2;1-3-2;/h21-23H,11-20H2,1-10H3;3H2,1-2H3;1H4/t22-,23-;;/m0../s1
InChIKeyKWGVSGVXEHVGIH-YPSJUKSRSA-N
XLogP7.94
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.88
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,4S)-2-[2,4-dimethyl-4-[1-(2,3,3-trimethylpentan-2-yl)piperidin-4-yl]pentan-2-yl]-5-ethyl-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
3-[4,4-Dimethyl-3-[2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethyl]pentyl]-8-methyl-8-azabicyclo[3.2.1]octane
CID 58400651
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
3-[3-(3-Azabicyclo[3.1.0]hexan-3-yl)-3-methylbutyl]-6-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexane
CID 126657819
(1S,4S)-2-methyl-5-(5-methyldecan-5-yl)-2,5-diazabicyclo[2.2.1]heptane
CID 129035491
(4S)-2-methyl-5-(6-methyltridecan-6-yl)-2,5-diazabicyclo[2.2.1]heptane
CID 129035550
(1R,4R)-2-methyl-5-(5-methyldecan-5-yl)-2,5-diazabicyclo[2.2.1]heptane
CID 129035571
1-Tert-butyl-4-[4-methyl-4-(1-methylpiperidin-4-yl)pentan-2-yl]piperazine
CID 129100137
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
(5R)-3-[3-(3-azabicyclo[3.1.0]hexan-3-yl)-3-methylbutyl]-6-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexane
CID 129146203

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-[2,4-dimethyl-4-[1-(2,3,3-trimethylpentan-2-yl)piperidin-4-yl]pentan-2-yl]-5-ethyl-2,5-diazabicyclo[2.2.1]heptane;methane;propane?
The IUPAC name of (1S,4S)-2-[2,4-dimethyl-4-[1-(2,3,3-trimethylpentan-2-yl)piperidin-4-yl]pentan-2-yl]-5-ethyl-2,5-diazabicyclo[2.2.1]heptane;methane;propane (CID 142368420) is (1S,4S)-2-[2,4-dimethyl-4-[1-(2,3,3-trimethylpentan-2-yl)piperidin-4-yl]pentan-2-yl]-5-ethyl-2,5-diazabicyclo[2.2.1]heptane;methane;propane.
What is the SMILES notation for (1S,4S)-2-[2,4-dimethyl-4-[1-(2,3,3-trimethylpentan-2-yl)piperidin-4-yl]pentan-2-yl]-5-ethyl-2,5-diazabicyclo[2.2.1]heptane;methane;propane?
The canonical SMILES for (1S,4S)-2-[2,4-dimethyl-4-[1-(2,3,3-trimethylpentan-2-yl)piperidin-4-yl]pentan-2-yl]-5-ethyl-2,5-diazabicyclo[2.2.1]heptane;methane;propane is C.CCC.CCN1C[C@@H]2C[C@H]1CN2C(C)(C)CC(C)(C)C1CCN(C(C)(C)C(C)(C)CC)CC1.
What is the InChIKey of (1S,4S)-2-[2,4-dimethyl-4-[1-(2,3,3-trimethylpentan-2-yl)piperidin-4-yl]pentan-2-yl]-5-ethyl-2,5-diazabicyclo[2.2.1]heptane;methane;propane?
The InChIKey is KWGVSGVXEHVGIH-YPSJUKSRSA-N. The full InChI is InChI=1S/C27H53N3.C3H8.CH4/c1-11-25(5,6)27(9,10)29-15-13-21(14-16-29)24(3,4)20-26(7,8)30-19-22-17-23(30)18-28(22)12-2;1-3-2;/h21-23H,11-20H2,1-10H3;3H2,1-2H3;1H4/t22-,23-;;/m0../s1.
What are the key properties of (1S,4S)-2-[2,4-dimethyl-4-[1-(2,3,3-trimethylpentan-2-yl)piperidin-4-yl]pentan-2-yl]-5-ethyl-2,5-diazabicyclo[2.2.1]heptane;methane;propane?
(1S,4S)-2-[2,4-dimethyl-4-[1-(2,3,3-trimethylpentan-2-yl)piperidin-4-yl]pentan-2-yl]-5-ethyl-2,5-diazabicyclo[2.2.1]heptane;methane;propane has a molecular weight of 479.88 g/mol, XLogP of 7.94, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-[2,4-dimethyl-4-[1-(2,3,3-trimethylpentan-2-yl)piperidin-4-yl]pentan-2-yl]-5-ethyl-2,5-diazabicyclo[2.2.1]heptane;methane;propane is sourced from PubChem (CID 142368420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).