4-methyl-1-(3-propyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pentan-3-one

C15H28N2O — CID 156886126

IUPAC4-methyl-1-(3-propyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pentan-3-one
SMILESCCCN1CC2CCC(C1)N2CCC(=O)C(C)C
InChIInChI=1S/C15H28N2O/c1-4-8-16-10-13-5-6-14(11-16)17(13)9-7-15(18)12(2)3/h12-14H,4-11H2,1-3H3
InChIKeyNGFILCUCWAFKHG-UHFFFAOYSA-N
MW252.40 g/mol
LogP2.16
Rot. Bonds6

About 4-methyl-1-(3-propyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pentan-3-one

4-methyl-1-(3-propyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pentan-3-one (PubChem CID 156886126) has the molecular formula C15H28N2O and a molecular weight of 252.40 g/mol. Its IUPAC name is 4-methyl-1-(3-propyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pentan-3-one.

Molecular Properties

Compound Name4-methyl-1-(3-propyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pentan-3-one
PubChem CID156886126
Molecular FormulaC15H28N2O
Molecular Weight252.40 g/mol
Exact Mass252.22
IUPAC Name4-methyl-1-(3-propyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pentan-3-one
SMILESCCCN1CC2CCC(C1)N2CCC(=O)C(C)C
InChIInChI=1S/C15H28N2O/c1-4-8-16-10-13-5-6-14(11-16)17(13)9-7-15(18)12(2)3/h12-14H,4-11H2,1-3H3
InChIKeyNGFILCUCWAFKHG-UHFFFAOYSA-N
XLogP2.16
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(3-propyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pentan-3-one?
The IUPAC name of 4-methyl-1-(3-propyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pentan-3-one (CID 156886126) is 4-methyl-1-(3-propyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pentan-3-one.
What is the SMILES notation for 4-methyl-1-(3-propyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pentan-3-one?
The canonical SMILES for 4-methyl-1-(3-propyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pentan-3-one is CCCN1CC2CCC(C1)N2CCC(=O)C(C)C.
What is the InChIKey of 4-methyl-1-(3-propyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pentan-3-one?
The InChIKey is NGFILCUCWAFKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O/c1-4-8-16-10-13-5-6-14(11-16)17(13)9-7-15(18)12(2)3/h12-14H,4-11H2,1-3H3.
What are the key properties of 4-methyl-1-(3-propyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pentan-3-one?
4-methyl-1-(3-propyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pentan-3-one has a molecular weight of 252.40 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(3-propyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pentan-3-one is sourced from PubChem (CID 156886126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).