(13R,17S)-17-[(1S)-1-hydroxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-15-en-11-one

C17H31N3O2 — CID 162871101

IUPAC(13R,17S)-17-[(1S)-1-hydroxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-15-en-11-one
SMILESCC[C@H](O)[C@@H]1C=CC[C@@H]2CC(=O)NCCCCNCCCN21
InChIInChI=1S/C17H31N3O2/c1-2-16(21)15-8-5-7-14-13-17(22)19-11-4-3-9-18-10-6-12-20(14)15/h5,8,14-16,18,21H,2-4,6-7,9-13H2,1H3,(H,19,22)/t14-,15+,16+/m1/s1
InChIKeyYMALJVLSPODBKM-PMPSAXMXSA-N
MW309.45 g/mol
LogP1.04
Rot. Bonds2

About (13R,17S)-17-[(1S)-1-hydroxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-15-en-11-one

(13R,17S)-17-[(1S)-1-hydroxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-15-en-11-one (PubChem CID 162871101) has the molecular formula C17H31N3O2 and a molecular weight of 309.45 g/mol. Its IUPAC name is (13R,17S)-17-[(1S)-1-hydroxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-15-en-11-one.

Molecular Properties

Compound Name(13R,17S)-17-[(1S)-1-hydroxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-15-en-11-one
PubChem CID162871101
Molecular FormulaC17H31N3O2
Molecular Weight309.45 g/mol
Exact Mass309.24
IUPAC Name(13R,17S)-17-[(1S)-1-hydroxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-15-en-11-one
SMILESCC[C@H](O)[C@@H]1C=CC[C@@H]2CC(=O)NCCCCNCCCN21
InChIInChI=1S/C17H31N3O2/c1-2-16(21)15-8-5-7-14-13-17(22)19-11-4-3-9-18-10-6-12-20(14)15/h5,8,14-16,18,21H,2-4,6-7,9-13H2,1H3,(H,19,22)/t14-,15+,16+/m1/s1
InChIKeyYMALJVLSPODBKM-PMPSAXMXSA-N
XLogP1.04
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (13R,17S)-17-[(1S)-1-hydroxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-15-en-11-one?
The IUPAC name of (13R,17S)-17-[(1S)-1-hydroxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-15-en-11-one (CID 162871101) is (13R,17S)-17-[(1S)-1-hydroxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-15-en-11-one.
What is the SMILES notation for (13R,17S)-17-[(1S)-1-hydroxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-15-en-11-one?
The canonical SMILES for (13R,17S)-17-[(1S)-1-hydroxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-15-en-11-one is CC[C@H](O)[C@@H]1C=CC[C@@H]2CC(=O)NCCCCNCCCN21.
What is the InChIKey of (13R,17S)-17-[(1S)-1-hydroxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-15-en-11-one?
The InChIKey is YMALJVLSPODBKM-PMPSAXMXSA-N. The full InChI is InChI=1S/C17H31N3O2/c1-2-16(21)15-8-5-7-14-13-17(22)19-11-4-3-9-18-10-6-12-20(14)15/h5,8,14-16,18,21H,2-4,6-7,9-13H2,1H3,(H,19,22)/t14-,15+,16+/m1/s1.
What are the key properties of (13R,17S)-17-[(1S)-1-hydroxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-15-en-11-one?
(13R,17S)-17-[(1S)-1-hydroxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-15-en-11-one has a molecular weight of 309.45 g/mol, XLogP of 1.04, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13R,17S)-17-[(1S)-1-hydroxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-15-en-11-one is sourced from PubChem (CID 162871101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).