7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one

C23H27NO5 — CID 11875641

IUPAC7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
SMILESO=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)N1CC[C@@]2(O)CCCC[C@H]2C1
InChIInChI=1S/C23H27NO5/c25-21(24-11-10-23(27)9-2-1-4-15(23)13-24)14-28-16-7-8-18-17-5-3-6-19(17)22(26)29-20(18)12-16/h7-8,12,15,27H,1-6,9-11,13-14H2/t15-,23-/m0/s1
InChIKeyRFGXLRUPPXILRS-WNSKOXEYSA-N
MW397.47 g/mol
LogP2.81
Rot. Bonds3

About 7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one

7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one (PubChem CID 11875641) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is 7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one.

Molecular Properties

Compound Name7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
PubChem CID11875641
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
SMILESO=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)N1CC[C@@]2(O)CCCC[C@H]2C1
InChIInChI=1S/C23H27NO5/c25-21(24-11-10-23(27)9-2-1-4-15(23)13-24)14-28-16-7-8-18-17-5-3-6-19(17)22(26)29-20(18)12-16/h7-8,12,15,27H,1-6,9-11,13-14H2/t15-,23-/m0/s1
InChIKeyRFGXLRUPPXILRS-WNSKOXEYSA-N
XLogP2.81
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2R)-1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxobutan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 40872522
7-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethoxy]-3-hexyl-4-methylchromen-2-one
CID 4316153
7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-6-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 11875783
7-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 17465422
3-[2-[(1S,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 40872620
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 7983177
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 7983175
3-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-4-methyl-7-[(2-methylnaphthalen-1-yl)methoxy]chromen-2-one
CID 4593100
N-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-2-[[2-(2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]acetamide
CID 3449765
3-[3-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-oxopropyl]-4-methyl-7-[(1-methylnaphthalen-2-yl)methoxy]chromen-2-one
CID 6570975
cyclohexyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 2222389
7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-6-chloro-4-ethylchromen-2-one
CID 11875640

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The IUPAC name of 7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one (CID 11875641) is 7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one.
What is the SMILES notation for 7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The canonical SMILES for 7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one is O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)N1CC[C@@]2(O)CCCC[C@H]2C1.
What is the InChIKey of 7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The InChIKey is RFGXLRUPPXILRS-WNSKOXEYSA-N. The full InChI is InChI=1S/C23H27NO5/c25-21(24-11-10-23(27)9-2-1-4-15(23)13-24)14-28-16-7-8-18-17-5-3-6-19(17)22(26)29-20(18)12-16/h7-8,12,15,27H,1-6,9-11,13-14H2/t15-,23-/m0/s1.
What are the key properties of 7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one has a molecular weight of 397.47 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one is sourced from PubChem (CID 11875641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).