(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

C30H61N3 — CID 153398629

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
SMILESC.CCC(C)(C)C(C)(C)N1CCC(C(C)(C)CC(C)(C)N2CC3C[C@H]2CN3C(C)(C)C)CC1
InChIInChI=1S/C29H57N3.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;/h22-24H,13-21H2,1-12H3;1H4/t23?,24-;/m0./s1
InChIKeyXCCJCHGHWBIHQZ-ZAPAOSNUSA-N
MW463.84 g/mol
LogP7.30
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

(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 (PubChem CID 153398629) has the molecular formula C30H61N3 and a molecular weight of 463.84 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.

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
PubChem CID153398629
Molecular FormulaC30H61N3
Molecular Weight463.84 g/mol
Exact Mass463.49
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
SMILESC.CCC(C)(C)C(C)(C)N1CCC(C(C)(C)CC(C)(C)N2CC3C[C@H]2CN3C(C)(C)C)CC1
InChIInChI=1S/C29H57N3.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;/h22-24H,13-21H2,1-12H3;1H4/t23?,24-;/m0./s1
InChIKeyXCCJCHGHWBIHQZ-ZAPAOSNUSA-N
XLogP7.30
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.84
LogP ≤ 57.30
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 with MolForge

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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?
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 (CID 153398629) 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.
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?
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 is C.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?
The InChIKey is XCCJCHGHWBIHQZ-ZAPAOSNUSA-N. The full InChI is InChI=1S/C29H57N3.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;/h22-24H,13-21H2,1-12H3;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?
(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 has a molecular weight of 463.84 g/mol, XLogP of 7.30, 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 is sourced from PubChem (CID 153398629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).