1,2,3,4,4a,5-hexahydrophenanthridin-2-yl acetate

C15H17NO2 — CID 90712154

IUPAC1,2,3,4,4a,5-hexahydrophenanthridin-2-yl acetate
SMILESCC(=O)OC1CCC2NC=c3ccccc3=C2C1
InChIInChI=1S/C15H17NO2/c1-10(17)18-12-6-7-15-14(8-12)13-5-3-2-4-11(13)9-16-15/h2-5,9,12,15-16H,6-8H2,1H3
InChIKeyBAENQIBCHDEBEY-UHFFFAOYSA-N
MW243.31 g/mol
LogP0.66
Rot. Bonds1

About 1,2,3,4,4a,5-hexahydrophenanthridin-2-yl acetate

1,2,3,4,4a,5-hexahydrophenanthridin-2-yl acetate (PubChem CID 90712154) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is 1,2,3,4,4a,5-hexahydrophenanthridin-2-yl acetate.

Molecular Properties

Compound Name1,2,3,4,4a,5-hexahydrophenanthridin-2-yl acetate
PubChem CID90712154
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name1,2,3,4,4a,5-hexahydrophenanthridin-2-yl acetate
SMILESCC(=O)OC1CCC2NC=c3ccccc3=C2C1
InChIInChI=1S/C15H17NO2/c1-10(17)18-12-6-7-15-14(8-12)13-5-3-2-4-11(13)9-16-15/h2-5,9,12,15-16H,6-8H2,1H3
InChIKeyBAENQIBCHDEBEY-UHFFFAOYSA-N
XLogP0.66
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5-hexahydrophenanthridin-2-yl acetate?
The IUPAC name of 1,2,3,4,4a,5-hexahydrophenanthridin-2-yl acetate (CID 90712154) is 1,2,3,4,4a,5-hexahydrophenanthridin-2-yl acetate.
What is the SMILES notation for 1,2,3,4,4a,5-hexahydrophenanthridin-2-yl acetate?
The canonical SMILES for 1,2,3,4,4a,5-hexahydrophenanthridin-2-yl acetate is CC(=O)OC1CCC2NC=c3ccccc3=C2C1.
What is the InChIKey of 1,2,3,4,4a,5-hexahydrophenanthridin-2-yl acetate?
The InChIKey is BAENQIBCHDEBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c1-10(17)18-12-6-7-15-14(8-12)13-5-3-2-4-11(13)9-16-15/h2-5,9,12,15-16H,6-8H2,1H3.
What are the key properties of 1,2,3,4,4a,5-hexahydrophenanthridin-2-yl acetate?
1,2,3,4,4a,5-hexahydrophenanthridin-2-yl acetate has a molecular weight of 243.31 g/mol, XLogP of 0.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5-hexahydrophenanthridin-2-yl acetate is sourced from PubChem (CID 90712154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).