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

C18H33N3O2 — CID 159633587

IUPAC(13S)-17-[(1S)-1-methoxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one
SMILESCC[C@H](OC)C1CC=C[C@@H]2CC(=O)NCCCCNCCCN12
InChIInChI=1S/C18H33N3O2/c1-3-17(23-2)16-9-6-8-15-14-18(22)20-12-5-4-10-19-11-7-13-21(15)16/h6,8,15-17,19H,3-5,7,9-14H2,1-2H3,(H,20,22)/t15-,16?,17+/m1/s1
InChIKeyMPLKNNIBKFGTGK-SKQWJGTPSA-N
MW323.48 g/mol
LogP1.69
Rot. Bonds3

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

(13S)-17-[(1S)-1-methoxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one (PubChem CID 159633587) has the molecular formula C18H33N3O2 and a molecular weight of 323.48 g/mol. Its IUPAC name is (13S)-17-[(1S)-1-methoxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one.

Molecular Properties

Compound Name(13S)-17-[(1S)-1-methoxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one
PubChem CID159633587
Molecular FormulaC18H33N3O2
Molecular Weight323.48 g/mol
Exact Mass323.26
IUPAC Name(13S)-17-[(1S)-1-methoxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one
SMILESCC[C@H](OC)C1CC=C[C@@H]2CC(=O)NCCCCNCCCN12
InChIInChI=1S/C18H33N3O2/c1-3-17(23-2)16-9-6-8-15-14-18(22)20-12-5-4-10-19-11-7-13-21(15)16/h6,8,15-17,19H,3-5,7,9-14H2,1-2H3,(H,20,22)/t15-,16?,17+/m1/s1
InChIKeyMPLKNNIBKFGTGK-SKQWJGTPSA-N
XLogP1.69
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (13S)-17-[(1S)-1-methoxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (13S)-17-[(1S)-1-methoxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one?
The IUPAC name of (13S)-17-[(1S)-1-methoxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one (CID 159633587) is (13S)-17-[(1S)-1-methoxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one.
What is the SMILES notation for (13S)-17-[(1S)-1-methoxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one?
The canonical SMILES for (13S)-17-[(1S)-1-methoxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one is CC[C@H](OC)C1CC=C[C@@H]2CC(=O)NCCCCNCCCN12.
What is the InChIKey of (13S)-17-[(1S)-1-methoxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one?
The InChIKey is MPLKNNIBKFGTGK-SKQWJGTPSA-N. The full InChI is InChI=1S/C18H33N3O2/c1-3-17(23-2)16-9-6-8-15-14-18(22)20-12-5-4-10-19-11-7-13-21(15)16/h6,8,15-17,19H,3-5,7,9-14H2,1-2H3,(H,20,22)/t15-,16?,17+/m1/s1.
What are the key properties of (13S)-17-[(1S)-1-methoxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one?
(13S)-17-[(1S)-1-methoxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one has a molecular weight of 323.48 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-17-[(1S)-1-methoxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one is sourced from PubChem (CID 159633587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).