(1S,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 142386099

IUPAC(1S,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)N2C[C@@H]3C[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-ZEQRLZLVSA-N
MW447.80 g/mol
LogP6.67
Rot. Bonds7

About (1S,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

(1S,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 142386099) has the molecular formula C29H57N3 and a molecular weight of 447.80 g/mol. Its IUPAC name is (1S,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(1S,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 CID142386099
Molecular FormulaC29H57N3
Molecular Weight447.80 g/mol
Exact Mass447.46
IUPAC Name(1S,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)N2C[C@@H]3C[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-ZEQRLZLVSA-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 (1S,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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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-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 (1S,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 142386099) is (1S,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 (1S,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 (1S,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)N2C[C@@H]3C[C@H]2CN3C(C)(C)C)CC1.
What is the InChIKey of (1S,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-ZEQRLZLVSA-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 (1S,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?
(1S,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 (1S,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 142386099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).