5-tert-butyl-1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)propyl]-2,5-diazabicyclo[2.2.1]heptane

C17H32N4 — CID 170364275

IUPAC5-tert-butyl-1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)propyl]-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(CC12CC(CN1)N(C(C)(C)C)C2)N1CC2CC(C1)N2
InChIInChI=1S/C17H32N4/c1-12(20-9-13-5-14(10-20)19-13)6-17-7-15(8-18-17)21(11-17)16(2,3)4/h12-15,18-19H,5-11H2,1-4H3
InChIKeyKVWGDUBFMSJIDD-UHFFFAOYSA-N
MW292.47 g/mol
LogP1.03
Rot. Bonds3

About 5-tert-butyl-1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)propyl]-2,5-diazabicyclo[2.2.1]heptane

5-tert-butyl-1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)propyl]-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 170364275) has the molecular formula C17H32N4 and a molecular weight of 292.47 g/mol. Its IUPAC name is 5-tert-butyl-1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)propyl]-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name5-tert-butyl-1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)propyl]-2,5-diazabicyclo[2.2.1]heptane
PubChem CID170364275
Molecular FormulaC17H32N4
Molecular Weight292.47 g/mol
Exact Mass292.26
IUPAC Name5-tert-butyl-1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)propyl]-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(CC12CC(CN1)N(C(C)(C)C)C2)N1CC2CC(C1)N2
InChIInChI=1S/C17H32N4/c1-12(20-9-13-5-14(10-20)19-13)6-17-7-15(8-18-17)21(11-17)16(2,3)4/h12-15,18-19H,5-11H2,1-4H3
InChIKeyKVWGDUBFMSJIDD-UHFFFAOYSA-N
XLogP1.03
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.47
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,4S)-1,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane
CID 176728611
2,3-ditert-butyl-3,6-diazabicyclo[3.1.1]heptane
CID 176728526
3-[(4-methyl-1-propan-2-ylpiperidin-4-yl)methyl]-3,6-diazabicyclo[3.1.1]heptane
CID 134505389
(4S)-2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane
CID 170265964
2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)propanoic acid
CID 84765770
3-heptan-3-yl-3,6-diazabicyclo[3.1.1]heptane
CID 170315477
1-tert-butyl-2-methylaziridine
CID 15557486
2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;ethane
CID 161246587
3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;dihydrochloride
CID 146675589
(1S,5R)-6-tert-butyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 58959472
3-tert-butyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane
CID 58403915
(1R)-6-tert-butyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 59922400

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)propyl]-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of 5-tert-butyl-1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)propyl]-2,5-diazabicyclo[2.2.1]heptane (CID 170364275) is 5-tert-butyl-1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)propyl]-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for 5-tert-butyl-1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)propyl]-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for 5-tert-butyl-1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)propyl]-2,5-diazabicyclo[2.2.1]heptane is CC(CC12CC(CN1)N(C(C)(C)C)C2)N1CC2CC(C1)N2.
What is the InChIKey of 5-tert-butyl-1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)propyl]-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is KVWGDUBFMSJIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4/c1-12(20-9-13-5-14(10-20)19-13)6-17-7-15(8-18-17)21(11-17)16(2,3)4/h12-15,18-19H,5-11H2,1-4H3.
What are the key properties of 5-tert-butyl-1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)propyl]-2,5-diazabicyclo[2.2.1]heptane?
5-tert-butyl-1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)propyl]-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 292.47 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)propyl]-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 170364275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).