(13S,17S)-17-[(1R)-1-hydroxypropyl]-1,6,10-triazabicyclo[11.4.0]heptadec-14-en-11-one

C17H31N3O2 — CID 102220588

IUPAC(13S,17S)-17-[(1R)-1-hydroxypropyl]-1,6,10-triazabicyclo[11.4.0]heptadec-14-en-11-one
SMILESCC[C@@H](O)[C@@H]1CC=C[C@@H]2CC(=O)NCCCNCCCCN21
InChIInChI=1S/C17H31N3O2/c1-2-16(21)15-8-5-7-14-13-17(22)19-11-6-10-18-9-3-4-12-20(14)15/h5,7,14-16,18,21H,2-4,6,8-13H2,1H3,(H,19,22)/t14-,15+,16-/m1/s1
InChIKeyVCOSELLDCZPJEJ-OWCLPIDISA-N
MW309.45 g/mol
LogP1.04
Rot. Bonds2

About (13S,17S)-17-[(1R)-1-hydroxypropyl]-1,6,10-triazabicyclo[11.4.0]heptadec-14-en-11-one

(13S,17S)-17-[(1R)-1-hydroxypropyl]-1,6,10-triazabicyclo[11.4.0]heptadec-14-en-11-one (PubChem CID 102220588) has the molecular formula C17H31N3O2 and a molecular weight of 309.45 g/mol. Its IUPAC name is (13S,17S)-17-[(1R)-1-hydroxypropyl]-1,6,10-triazabicyclo[11.4.0]heptadec-14-en-11-one.

Molecular Properties

Compound Name(13S,17S)-17-[(1R)-1-hydroxypropyl]-1,6,10-triazabicyclo[11.4.0]heptadec-14-en-11-one
PubChem CID102220588
Molecular FormulaC17H31N3O2
Molecular Weight309.45 g/mol
Exact Mass309.24
IUPAC Name(13S,17S)-17-[(1R)-1-hydroxypropyl]-1,6,10-triazabicyclo[11.4.0]heptadec-14-en-11-one
SMILESCC[C@@H](O)[C@@H]1CC=C[C@@H]2CC(=O)NCCCNCCCCN21
InChIInChI=1S/C17H31N3O2/c1-2-16(21)15-8-5-7-14-13-17(22)19-11-6-10-18-9-3-4-12-20(14)15/h5,7,14-16,18,21H,2-4,6,8-13H2,1H3,(H,19,22)/t14-,15+,16-/m1/s1
InChIKeyVCOSELLDCZPJEJ-OWCLPIDISA-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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Related Compounds

Complanine
CID 46881022
Cannabisativine
CID 100419
(13S,17S)-17-[(1S,2R)-1,2-dihydroxyheptyl]-1,5,10-triazabicyclo[11.4.0]heptadec-15-en-11-one
CID 442846
Palustrine
CID 442867
(13S,17S)-17-[(1R,2S)-1,2-dihydroxyheptyl]-1,5,10-triazabicyclo[11.4.0]heptadec-15-en-11-one
CID 159289992
17-(1,2-Dihydroxyheptyl)-1,5,10-triazabicyclo(11.4.0)heptadec-15-en-11-one
CID 326003
Palustridine (N5-Formylpalustrine)
CID 139595854
N5-Acetylpalustrine
CID 139597411
(13R,17S)-17-[(1S)-1-hydroxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-15-en-11-one
CID 162871101
(13R,17S)-17-[(1S)-1-hydroxypropyl]-11-oxo-1,5,10-triazabicyclo[11.4.0]heptadec-15-ene-5-carbaldehyde
CID 163047901
17-(1-Hydroxypropyl)-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one
CID 4485538
(13S)-17-[(1S)-1-hydroxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one
CID 3082205

Frequently Asked Questions

What is the IUPAC name of (13S,17S)-17-[(1R)-1-hydroxypropyl]-1,6,10-triazabicyclo[11.4.0]heptadec-14-en-11-one?
The IUPAC name of (13S,17S)-17-[(1R)-1-hydroxypropyl]-1,6,10-triazabicyclo[11.4.0]heptadec-14-en-11-one (CID 102220588) is (13S,17S)-17-[(1R)-1-hydroxypropyl]-1,6,10-triazabicyclo[11.4.0]heptadec-14-en-11-one.
What is the SMILES notation for (13S,17S)-17-[(1R)-1-hydroxypropyl]-1,6,10-triazabicyclo[11.4.0]heptadec-14-en-11-one?
The canonical SMILES for (13S,17S)-17-[(1R)-1-hydroxypropyl]-1,6,10-triazabicyclo[11.4.0]heptadec-14-en-11-one is CC[C@@H](O)[C@@H]1CC=C[C@@H]2CC(=O)NCCCNCCCCN21.
What is the InChIKey of (13S,17S)-17-[(1R)-1-hydroxypropyl]-1,6,10-triazabicyclo[11.4.0]heptadec-14-en-11-one?
The InChIKey is VCOSELLDCZPJEJ-OWCLPIDISA-N. The full InChI is InChI=1S/C17H31N3O2/c1-2-16(21)15-8-5-7-14-13-17(22)19-11-6-10-18-9-3-4-12-20(14)15/h5,7,14-16,18,21H,2-4,6,8-13H2,1H3,(H,19,22)/t14-,15+,16-/m1/s1.
What are the key properties of (13S,17S)-17-[(1R)-1-hydroxypropyl]-1,6,10-triazabicyclo[11.4.0]heptadec-14-en-11-one?
(13S,17S)-17-[(1R)-1-hydroxypropyl]-1,6,10-triazabicyclo[11.4.0]heptadec-14-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 (13S,17S)-17-[(1R)-1-hydroxypropyl]-1,6,10-triazabicyclo[11.4.0]heptadec-14-en-11-one is sourced from PubChem (CID 102220588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).