(5-acetyloxy-8,9-dihydro-7H-cyclopenta[h]isoquinolin-6-yl) acetate

C16H15NO4 — CID 12617470

IUPAC(5-acetyloxy-8,9-dihydro-7H-cyclopenta[h]isoquinolin-6-yl) acetate
SMILESCC(=O)Oc1c2c(c3cnccc3c1OC(C)=O)CCC2
InChIInChI=1S/C16H15NO4/c1-9(18)20-15-12-5-3-4-11(12)14-8-17-7-6-13(14)16(15)21-10(2)19/h6-8H,3-5H2,1-2H3
InChIKeyLHMFRLDRTWWGTL-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.57
Rot. Bonds2

About (5-acetyloxy-8,9-dihydro-7H-cyclopenta[h]isoquinolin-6-yl) acetate

(5-acetyloxy-8,9-dihydro-7H-cyclopenta[h]isoquinolin-6-yl) acetate (PubChem CID 12617470) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is (5-acetyloxy-8,9-dihydro-7H-cyclopenta[h]isoquinolin-6-yl) acetate.

Molecular Properties

Compound Name(5-acetyloxy-8,9-dihydro-7H-cyclopenta[h]isoquinolin-6-yl) acetate
PubChem CID12617470
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name(5-acetyloxy-8,9-dihydro-7H-cyclopenta[h]isoquinolin-6-yl) acetate
SMILESCC(=O)Oc1c2c(c3cnccc3c1OC(C)=O)CCC2
InChIInChI=1S/C16H15NO4/c1-9(18)20-15-12-5-3-4-11(12)14-8-17-7-6-13(14)16(15)21-10(2)19/h6-8H,3-5H2,1-2H3
InChIKeyLHMFRLDRTWWGTL-UHFFFAOYSA-N
XLogP2.57
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5-iodoisoquinolin-8-yl) acetate
CID 91621546
1-(8-methylisoquinolin-5-yl)ethanone
CID 82576121
(4-acetyloxy-5-oxo-7,8-dihydro-6H-naphthalen-1-yl) acetate
CID 152625052
methyl 4,5-diacetyloxy-8-methoxy-2,3-dihydro-1H-cyclopenta[b]naphthalene-9-carboxylate
CID 15715590
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) acetate
CID 764192
(1-oxo-10-phenylsulfanyl-3,4-dihydro-2H-anthracen-9-yl) acetate
CID 15415844
methyl 5-acetylisoquinoline-8-carboxylate
CID 146443452
thieno[3,2-c]pyridin-2-yl acetate
CID 144516714
methyl 8-methylisoquinoline-5-carboxylate
CID 82574567
(4-acetyloxy-2,3-dimethylnaphthalen-1-yl) acetate
CID 4077745
(6-acetyl-2-sulfanylnaphthalen-1-yl) acetate
CID 54237653
1-(8-fluoroisoquinolin-5-yl)ethanone
CID 82576116

Frequently Asked Questions

What is the IUPAC name of (5-acetyloxy-8,9-dihydro-7H-cyclopenta[h]isoquinolin-6-yl) acetate?
The IUPAC name of (5-acetyloxy-8,9-dihydro-7H-cyclopenta[h]isoquinolin-6-yl) acetate (CID 12617470) is (5-acetyloxy-8,9-dihydro-7H-cyclopenta[h]isoquinolin-6-yl) acetate.
What is the SMILES notation for (5-acetyloxy-8,9-dihydro-7H-cyclopenta[h]isoquinolin-6-yl) acetate?
The canonical SMILES for (5-acetyloxy-8,9-dihydro-7H-cyclopenta[h]isoquinolin-6-yl) acetate is CC(=O)Oc1c2c(c3cnccc3c1OC(C)=O)CCC2.
What is the InChIKey of (5-acetyloxy-8,9-dihydro-7H-cyclopenta[h]isoquinolin-6-yl) acetate?
The InChIKey is LHMFRLDRTWWGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c1-9(18)20-15-12-5-3-4-11(12)14-8-17-7-6-13(14)16(15)21-10(2)19/h6-8H,3-5H2,1-2H3.
What are the key properties of (5-acetyloxy-8,9-dihydro-7H-cyclopenta[h]isoquinolin-6-yl) acetate?
(5-acetyloxy-8,9-dihydro-7H-cyclopenta[h]isoquinolin-6-yl) acetate has a molecular weight of 285.30 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyloxy-8,9-dihydro-7H-cyclopenta[h]isoquinolin-6-yl) acetate is sourced from PubChem (CID 12617470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).