(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

C29H57N3 — CID 153398630

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
SMILESCCC(C)(C)C(C)(C)N1CCC(C(C)(C)CC(C)(C)N2CC3C[C@H]2CN3C(C)(C)C)CC1
InChIInChI=1S/C29H57N3/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/t23?,24-/m0/s1
InChIKeyQDMNBQUBRNZAPN-CGAIIQECSA-N
MW447.80 g/mol
LogP6.67
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

(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 (PubChem CID 153398630) has the molecular formula C29H57N3 and a molecular weight of 447.80 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.

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
PubChem CID153398630
Molecular FormulaC29H57N3
Molecular Weight447.80 g/mol
Exact Mass447.46
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
SMILESCCC(C)(C)C(C)(C)N1CCC(C(C)(C)CC(C)(C)N2CC3C[C@H]2CN3C(C)(C)C)CC1
InChIInChI=1S/C29H57N3/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/t23?,24-/m0/s1
InChIKeyQDMNBQUBRNZAPN-CGAIIQECSA-N
XLogP6.67
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.80
LogP ≤ 56.67
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 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?
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 (CID 153398630) 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.
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?
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 is 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?
The InChIKey is QDMNBQUBRNZAPN-CGAIIQECSA-N. The full InChI is InChI=1S/C29H57N3/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/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?
(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 has a molecular weight of 447.80 g/mol, XLogP of 6.67, 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 is sourced from PubChem (CID 153398630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).