2-propan-2-yl-5-[5-(4-propan-2-yl-1,4-diazepan-1-yl)hexan-2-yl]-2,5-diazabicyclo[2.2.1]heptane

C22H44N4 — CID 139547644

IUPAC2-propan-2-yl-5-[5-(4-propan-2-yl-1,4-diazepan-1-yl)hexan-2-yl]-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)N1CCCN(C(C)CCC(C)N2CC3CC2CN3C(C)C)CC1
InChIInChI=1S/C22H44N4/c1-17(2)23-10-7-11-24(13-12-23)19(5)8-9-20(6)26-16-21-14-22(26)15-25(21)18(3)4/h17-22H,7-16H2,1-6H3
InChIKeyKGDQNBYRFMDNGQ-UHFFFAOYSA-N
MW364.62 g/mol
LogP3.13
Rot. Bonds7

About 2-propan-2-yl-5-[5-(4-propan-2-yl-1,4-diazepan-1-yl)hexan-2-yl]-2,5-diazabicyclo[2.2.1]heptane

2-propan-2-yl-5-[5-(4-propan-2-yl-1,4-diazepan-1-yl)hexan-2-yl]-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 139547644) has the molecular formula C22H44N4 and a molecular weight of 364.62 g/mol. Its IUPAC name is 2-propan-2-yl-5-[5-(4-propan-2-yl-1,4-diazepan-1-yl)hexan-2-yl]-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-propan-2-yl-5-[5-(4-propan-2-yl-1,4-diazepan-1-yl)hexan-2-yl]-2,5-diazabicyclo[2.2.1]heptane
PubChem CID139547644
Molecular FormulaC22H44N4
Molecular Weight364.62 g/mol
Exact Mass364.36
IUPAC Name2-propan-2-yl-5-[5-(4-propan-2-yl-1,4-diazepan-1-yl)hexan-2-yl]-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)N1CCCN(C(C)CCC(C)N2CC3CC2CN3C(C)C)CC1
InChIInChI=1S/C22H44N4/c1-17(2)23-10-7-11-24(13-12-23)19(5)8-9-20(6)26-16-21-14-22(26)15-25(21)18(3)4/h17-22H,7-16H2,1-6H3
InChIKeyKGDQNBYRFMDNGQ-UHFFFAOYSA-N
XLogP3.13
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.62
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-5-[5-(4-propan-2-yl-1,4-diazepan-1-yl)hexan-2-yl]-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of 2-propan-2-yl-5-[5-(4-propan-2-yl-1,4-diazepan-1-yl)hexan-2-yl]-2,5-diazabicyclo[2.2.1]heptane (CID 139547644) is 2-propan-2-yl-5-[5-(4-propan-2-yl-1,4-diazepan-1-yl)hexan-2-yl]-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-propan-2-yl-5-[5-(4-propan-2-yl-1,4-diazepan-1-yl)hexan-2-yl]-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for 2-propan-2-yl-5-[5-(4-propan-2-yl-1,4-diazepan-1-yl)hexan-2-yl]-2,5-diazabicyclo[2.2.1]heptane is CC(C)N1CCCN(C(C)CCC(C)N2CC3CC2CN3C(C)C)CC1.
What is the InChIKey of 2-propan-2-yl-5-[5-(4-propan-2-yl-1,4-diazepan-1-yl)hexan-2-yl]-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is KGDQNBYRFMDNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N4/c1-17(2)23-10-7-11-24(13-12-23)19(5)8-9-20(6)26-16-21-14-22(26)15-25(21)18(3)4/h17-22H,7-16H2,1-6H3.
What are the key properties of 2-propan-2-yl-5-[5-(4-propan-2-yl-1,4-diazepan-1-yl)hexan-2-yl]-2,5-diazabicyclo[2.2.1]heptane?
2-propan-2-yl-5-[5-(4-propan-2-yl-1,4-diazepan-1-yl)hexan-2-yl]-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 364.62 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-5-[5-(4-propan-2-yl-1,4-diazepan-1-yl)hexan-2-yl]-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 139547644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).