6-(3-aminopropyl)-1,6-diazabicyclo[16.4.0]docosan-7-one

C23H45N3O — CID 544111

IUPAC6-(3-aminopropyl)-1,6-diazabicyclo[16.4.0]docosan-7-one
SMILESNCCCN1CCCCN2CCCCC2CCCCCCCCCCC1=O
InChIInChI=1S/C23H45N3O/c24-17-13-21-26-20-12-11-19-25-18-10-9-15-22(25)14-7-5-3-1-2-4-6-8-16-23(26)27/h22H,1-21,24H2
InChIKeyHDBGIAZFRILRHP-UHFFFAOYSA-N
MW379.63 g/mol
LogP4.71
Rot. Bonds3

About 6-(3-aminopropyl)-1,6-diazabicyclo[16.4.0]docosan-7-one

6-(3-aminopropyl)-1,6-diazabicyclo[16.4.0]docosan-7-one (PubChem CID 544111) has the molecular formula C23H45N3O and a molecular weight of 379.63 g/mol. Its IUPAC name is 6-(3-aminopropyl)-1,6-diazabicyclo[16.4.0]docosan-7-one.

Molecular Properties

Compound Name6-(3-aminopropyl)-1,6-diazabicyclo[16.4.0]docosan-7-one
PubChem CID544111
Molecular FormulaC23H45N3O
Molecular Weight379.63 g/mol
Exact Mass379.36
IUPAC Name6-(3-aminopropyl)-1,6-diazabicyclo[16.4.0]docosan-7-one
SMILESNCCCN1CCCCN2CCCCC2CCCCCCCCCCC1=O
InChIInChI=1S/C23H45N3O/c24-17-13-21-26-20-12-11-19-25-18-10-9-15-22(25)14-7-5-3-1-2-4-6-8-16-23(26)27/h22H,1-21,24H2
InChIKeyHDBGIAZFRILRHP-UHFFFAOYSA-N
XLogP4.71
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.63
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-aminobutyl)pyrrolidin-2-one;hydrochloride
CID 56604167
1-[3-[3-(2-oxopiperidin-1-yl)propoxy]propyl]azepan-2-one
CID 67617562
3-(4-cyclohexylpiperazin-1-yl)propan-1-amine
CID 12043292
1-(3-chloropropyl)azepan-2-one
CID 14811847
1-[4-[4-(2-oxoazepan-1-yl)butoxy]butyl]azepan-2-one;1-[3-[3-(2-oxoazepan-1-yl)propoxy]propyl]azepan-2-one;1-[4-[4-(2-oxopiperidin-1-yl)butoxy]butyl]piperidin-2-one
CID 159014559
4-(2-oxoazepan-1-yl)butanamide
CID 90945049
1-[3-[4-(2-oxopiperidin-1-yl)butoxy]propyl]azepan-2-one
CID 67613855
1-[2-oxo-2-(3-pyrrolidin-1-ylazepan-1-yl)ethyl]azocan-2-one
CID 56783393
1-(4-hydroxybutyl)azepan-2-one
CID 43509760
1-[3-[4-(2-oxopyrrolidin-1-yl)butoxy]propyl]azepan-2-one
CID 67617639
1-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]propyl]azepan-2-one
CID 67625232
1-(3-aminopropyl)pyrrolidin-2-one;2-(4-methylpiperazin-1-yl)ethanamine
CID 145123754

Frequently Asked Questions

What is the IUPAC name of 6-(3-aminopropyl)-1,6-diazabicyclo[16.4.0]docosan-7-one?
The IUPAC name of 6-(3-aminopropyl)-1,6-diazabicyclo[16.4.0]docosan-7-one (CID 544111) is 6-(3-aminopropyl)-1,6-diazabicyclo[16.4.0]docosan-7-one.
What is the SMILES notation for 6-(3-aminopropyl)-1,6-diazabicyclo[16.4.0]docosan-7-one?
The canonical SMILES for 6-(3-aminopropyl)-1,6-diazabicyclo[16.4.0]docosan-7-one is NCCCN1CCCCN2CCCCC2CCCCCCCCCCC1=O.
What is the InChIKey of 6-(3-aminopropyl)-1,6-diazabicyclo[16.4.0]docosan-7-one?
The InChIKey is HDBGIAZFRILRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45N3O/c24-17-13-21-26-20-12-11-19-25-18-10-9-15-22(25)14-7-5-3-1-2-4-6-8-16-23(26)27/h22H,1-21,24H2.
What are the key properties of 6-(3-aminopropyl)-1,6-diazabicyclo[16.4.0]docosan-7-one?
6-(3-aminopropyl)-1,6-diazabicyclo[16.4.0]docosan-7-one has a molecular weight of 379.63 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminopropyl)-1,6-diazabicyclo[16.4.0]docosan-7-one is sourced from PubChem (CID 544111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).