(1R,4R)-4-ethenyl-13-(1-hydroxypropyl)-11-methyl-5-azatricyclo[8.3.0.01,5]tridec-10-ene-6,12-dione

C18H25NO3 — CID 53343702

IUPAC(1R,4R)-4-ethenyl-13-(1-hydroxypropyl)-11-methyl-5-azatricyclo[8.3.0.01,5]tridec-10-ene-6,12-dione
SMILESC=C[C@H]1CC[C@]23C(=C(C)C(=O)C2C(O)CC)CCCC(=O)N13
InChIInChI=1S/C18H25NO3/c1-4-12-9-10-18-13(7-6-8-15(21)19(12)18)11(3)17(22)16(18)14(20)5-2/h4,12,14,16,20H,1,5-10H2,2-3H3/t12-,14?,16?,18-/m0/s1
InChIKeyLRIPEMCEGTUFCO-QZXDYEHLSA-N
MW303.40 g/mol
LogP2.37
Rot. Bonds3

About (1R,4R)-4-ethenyl-13-(1-hydroxypropyl)-11-methyl-5-azatricyclo[8.3.0.01,5]tridec-10-ene-6,12-dione

(1R,4R)-4-ethenyl-13-(1-hydroxypropyl)-11-methyl-5-azatricyclo[8.3.0.01,5]tridec-10-ene-6,12-dione (PubChem CID 53343702) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is (1R,4R)-4-ethenyl-13-(1-hydroxypropyl)-11-methyl-5-azatricyclo[8.3.0.01,5]tridec-10-ene-6,12-dione.

Molecular Properties

Compound Name(1R,4R)-4-ethenyl-13-(1-hydroxypropyl)-11-methyl-5-azatricyclo[8.3.0.01,5]tridec-10-ene-6,12-dione
PubChem CID53343702
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name(1R,4R)-4-ethenyl-13-(1-hydroxypropyl)-11-methyl-5-azatricyclo[8.3.0.01,5]tridec-10-ene-6,12-dione
SMILESC=C[C@H]1CC[C@]23C(=C(C)C(=O)C2C(O)CC)CCCC(=O)N13
InChIInChI=1S/C18H25NO3/c1-4-12-9-10-18-13(7-6-8-15(21)19(12)18)11(3)17(22)16(18)14(20)5-2/h4,12,14,16,20H,1,5-10H2,2-3H3/t12-,14?,16?,18-/m0/s1
InChIKeyLRIPEMCEGTUFCO-QZXDYEHLSA-N
XLogP2.37
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.37
H-Bond Donors ≤ 51
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 (1R,4R)-4-ethenyl-13-(1-hydroxypropyl)-11-methyl-5-azatricyclo[8.3.0.01,5]tridec-10-ene-6,12-dione?
The IUPAC name of (1R,4R)-4-ethenyl-13-(1-hydroxypropyl)-11-methyl-5-azatricyclo[8.3.0.01,5]tridec-10-ene-6,12-dione (CID 53343702) is (1R,4R)-4-ethenyl-13-(1-hydroxypropyl)-11-methyl-5-azatricyclo[8.3.0.01,5]tridec-10-ene-6,12-dione.
What is the SMILES notation for (1R,4R)-4-ethenyl-13-(1-hydroxypropyl)-11-methyl-5-azatricyclo[8.3.0.01,5]tridec-10-ene-6,12-dione?
The canonical SMILES for (1R,4R)-4-ethenyl-13-(1-hydroxypropyl)-11-methyl-5-azatricyclo[8.3.0.01,5]tridec-10-ene-6,12-dione is C=C[C@H]1CC[C@]23C(=C(C)C(=O)C2C(O)CC)CCCC(=O)N13.
What is the InChIKey of (1R,4R)-4-ethenyl-13-(1-hydroxypropyl)-11-methyl-5-azatricyclo[8.3.0.01,5]tridec-10-ene-6,12-dione?
The InChIKey is LRIPEMCEGTUFCO-QZXDYEHLSA-N. The full InChI is InChI=1S/C18H25NO3/c1-4-12-9-10-18-13(7-6-8-15(21)19(12)18)11(3)17(22)16(18)14(20)5-2/h4,12,14,16,20H,1,5-10H2,2-3H3/t12-,14?,16?,18-/m0/s1.
What are the key properties of (1R,4R)-4-ethenyl-13-(1-hydroxypropyl)-11-methyl-5-azatricyclo[8.3.0.01,5]tridec-10-ene-6,12-dione?
(1R,4R)-4-ethenyl-13-(1-hydroxypropyl)-11-methyl-5-azatricyclo[8.3.0.01,5]tridec-10-ene-6,12-dione has a molecular weight of 303.40 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-4-ethenyl-13-(1-hydroxypropyl)-11-methyl-5-azatricyclo[8.3.0.01,5]tridec-10-ene-6,12-dione is sourced from PubChem (CID 53343702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).