(13S,17R)-17-propyl-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one

C17H31N3O — CID 139594573

IUPAC(13S,17R)-17-propyl-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one
SMILESCCC[C@@H]1CC=C[C@@H]2CC(=O)NCCCCNCCCN12
InChIInChI=1S/C17H31N3O/c1-2-7-15-8-5-9-16-14-17(21)19-12-4-3-10-18-11-6-13-20(15)16/h5,9,15-16,18H,2-4,6-8,10-14H2,1H3,(H,19,21)/t15-,16-/m1/s1
InChIKeyCNKJXFDDDAFHPG-HZPDHXFCSA-N
MW293.46 g/mol
LogP2.07
Rot. Bonds2

About (13S,17R)-17-propyl-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one

(13S,17R)-17-propyl-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one (PubChem CID 139594573) has the molecular formula C17H31N3O and a molecular weight of 293.46 g/mol. Its IUPAC name is (13S,17R)-17-propyl-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one.

Molecular Properties

Compound Name(13S,17R)-17-propyl-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one
PubChem CID139594573
Molecular FormulaC17H31N3O
Molecular Weight293.46 g/mol
Exact Mass293.25
IUPAC Name(13S,17R)-17-propyl-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one
SMILESCCC[C@@H]1CC=C[C@@H]2CC(=O)NCCCCNCCCN12
InChIInChI=1S/C17H31N3O/c1-2-7-15-8-5-9-16-14-17(21)19-12-4-3-10-18-11-6-13-20(15)16/h5,9,15-16,18H,2-4,6-8,10-14H2,1H3,(H,19,21)/t15-,16-/m1/s1
InChIKeyCNKJXFDDDAFHPG-HZPDHXFCSA-N
XLogP2.07
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.46
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (13S,17R)-17-propyl-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one?
The IUPAC name of (13S,17R)-17-propyl-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one (CID 139594573) is (13S,17R)-17-propyl-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one.
What is the SMILES notation for (13S,17R)-17-propyl-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one?
The canonical SMILES for (13S,17R)-17-propyl-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one is CCC[C@@H]1CC=C[C@@H]2CC(=O)NCCCCNCCCN12.
What is the InChIKey of (13S,17R)-17-propyl-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one?
The InChIKey is CNKJXFDDDAFHPG-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H31N3O/c1-2-7-15-8-5-9-16-14-17(21)19-12-4-3-10-18-11-6-13-20(15)16/h5,9,15-16,18H,2-4,6-8,10-14H2,1H3,(H,19,21)/t15-,16-/m1/s1.
What are the key properties of (13S,17R)-17-propyl-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one?
(13S,17R)-17-propyl-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one has a molecular weight of 293.46 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,17R)-17-propyl-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one is sourced from PubChem (CID 139594573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).