8-tert-butyl-3-[[(1R,4R)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octane

C20H38N4 — CID 176842005

IUPAC8-tert-butyl-3-[[(1R,4R)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octane
SMILESCC(C)(C)N1C2CCC1CN(CN1C[C@H]3C[C@@H]1CN3C(C)(C)C)C2
InChIInChI=1S/C20H38N4/c1-19(2,3)23-13-17-9-18(23)12-22(17)14-21-10-15-7-8-16(11-21)24(15)20(4,5)6/h15-18H,7-14H2,1-6H3/t15?,16?,17-,18-/m1/s1
InChIKeyGYYGWOLSNFDQKZ-OPQOLIRYSA-N
MW334.55 g/mol
LogP2.45
Rot. Bonds2

About 8-tert-butyl-3-[[(1R,4R)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octane

8-tert-butyl-3-[[(1R,4R)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octane (PubChem CID 176842005) has the molecular formula C20H38N4 and a molecular weight of 334.55 g/mol. Its IUPAC name is 8-tert-butyl-3-[[(1R,4R)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name8-tert-butyl-3-[[(1R,4R)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octane
PubChem CID176842005
Molecular FormulaC20H38N4
Molecular Weight334.55 g/mol
Exact Mass334.31
IUPAC Name8-tert-butyl-3-[[(1R,4R)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octane
SMILESCC(C)(C)N1C2CCC1CN(CN1C[C@H]3C[C@@H]1CN3C(C)(C)C)C2
InChIInChI=1S/C20H38N4/c1-19(2,3)23-13-17-9-18(23)12-22(17)14-21-10-15-7-8-16(11-21)24(15)20(4,5)6/h15-18H,7-14H2,1-6H3/t15?,16?,17-,18-/m1/s1
InChIKeyGYYGWOLSNFDQKZ-OPQOLIRYSA-N
XLogP2.45
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.55
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-3-[[(1R,4R)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of 8-tert-butyl-3-[[(1R,4R)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octane (CID 176842005) is 8-tert-butyl-3-[[(1R,4R)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for 8-tert-butyl-3-[[(1R,4R)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for 8-tert-butyl-3-[[(1R,4R)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octane is CC(C)(C)N1C2CCC1CN(CN1C[C@H]3C[C@@H]1CN3C(C)(C)C)C2.
What is the InChIKey of 8-tert-butyl-3-[[(1R,4R)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is GYYGWOLSNFDQKZ-OPQOLIRYSA-N. The full InChI is InChI=1S/C20H38N4/c1-19(2,3)23-13-17-9-18(23)12-22(17)14-21-10-15-7-8-16(11-21)24(15)20(4,5)6/h15-18H,7-14H2,1-6H3/t15?,16?,17-,18-/m1/s1.
What are the key properties of 8-tert-butyl-3-[[(1R,4R)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octane?
8-tert-butyl-3-[[(1R,4R)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 334.55 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-3-[[(1R,4R)-5-tert-butyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 176842005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).