3-butan-2-yl-8-[5-[(4-butyltriazol-1-yl)methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane;ethane

C23H39N7 — CID 155739279

IUPAC3-butan-2-yl-8-[5-[(4-butyltriazol-1-yl)methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane;ethane
SMILESCC.CCCCc1cn(Cc2cnc(N3C4CCC3CN(C(C)CC)C4)nc2)nn1
InChIInChI=1S/C21H33N7.C2H6/c1-4-6-7-18-13-27(25-24-18)12-17-10-22-21(23-11-17)28-19-8-9-20(28)15-26(14-19)16(3)5-2;1-2/h10-11,13,16,19-20H,4-9,12,14-15H2,1-3H3;1-2H3
InChIKeyCCYIEHHFFMLYHZ-UHFFFAOYSA-N
MW413.61 g/mol
LogP3.94
Rot. Bonds8

About 3-butan-2-yl-8-[5-[(4-butyltriazol-1-yl)methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane;ethane

3-butan-2-yl-8-[5-[(4-butyltriazol-1-yl)methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane;ethane (PubChem CID 155739279) has the molecular formula C23H39N7 and a molecular weight of 413.61 g/mol. Its IUPAC name is 3-butan-2-yl-8-[5-[(4-butyltriazol-1-yl)methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane;ethane.

Molecular Properties

Compound Name3-butan-2-yl-8-[5-[(4-butyltriazol-1-yl)methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane;ethane
PubChem CID155739279
Molecular FormulaC23H39N7
Molecular Weight413.61 g/mol
Exact Mass413.33
IUPAC Name3-butan-2-yl-8-[5-[(4-butyltriazol-1-yl)methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane;ethane
SMILESCC.CCCCc1cn(Cc2cnc(N3C4CCC3CN(C(C)CC)C4)nc2)nn1
InChIInChI=1S/C21H33N7.C2H6/c1-4-6-7-18-13-27(25-24-18)12-17-10-22-21(23-11-17)28-19-8-9-20(28)15-26(14-19)16(3)5-2;1-2/h10-11,13,16,19-20H,4-9,12,14-15H2,1-3H3;1-2H3
InChIKeyCCYIEHHFFMLYHZ-UHFFFAOYSA-N
XLogP3.94
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.61
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-8-[5-[(4-butyltriazol-1-yl)methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane;ethane?
The IUPAC name of 3-butan-2-yl-8-[5-[(4-butyltriazol-1-yl)methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane;ethane (CID 155739279) is 3-butan-2-yl-8-[5-[(4-butyltriazol-1-yl)methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane;ethane.
What is the SMILES notation for 3-butan-2-yl-8-[5-[(4-butyltriazol-1-yl)methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane;ethane?
The canonical SMILES for 3-butan-2-yl-8-[5-[(4-butyltriazol-1-yl)methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane;ethane is CC.CCCCc1cn(Cc2cnc(N3C4CCC3CN(C(C)CC)C4)nc2)nn1.
What is the InChIKey of 3-butan-2-yl-8-[5-[(4-butyltriazol-1-yl)methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane;ethane?
The InChIKey is CCYIEHHFFMLYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N7.C2H6/c1-4-6-7-18-13-27(25-24-18)12-17-10-22-21(23-11-17)28-19-8-9-20(28)15-26(14-19)16(3)5-2;1-2/h10-11,13,16,19-20H,4-9,12,14-15H2,1-3H3;1-2H3.
What are the key properties of 3-butan-2-yl-8-[5-[(4-butyltriazol-1-yl)methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane;ethane?
3-butan-2-yl-8-[5-[(4-butyltriazol-1-yl)methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane;ethane has a molecular weight of 413.61 g/mol, XLogP of 3.94, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-8-[5-[(4-butyltriazol-1-yl)methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane;ethane is sourced from PubChem (CID 155739279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).