7-[(2R)-1-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-4-ethyl-8-methylchromen-2-one

C24H31NO5 — CID 7091576

IUPAC7-[(2R)-1-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-4-ethyl-8-methylchromen-2-one
SMILESCCc1cc(=O)oc2c(C)c(O[C@H](C)C(=O)N3CC[C@@]4(O)CCCC[C@@H]4C3)ccc12
InChIInChI=1S/C24H31NO5/c1-4-17-13-21(26)30-22-15(2)20(9-8-19(17)22)29-16(3)23(27)25-12-11-24(28)10-6-5-7-18(24)14-25/h8-9,13,16,18,28H,4-7,10-12,14H2,1-3H3/t16-,18-,24+/m1/s1
InChIKeyJIPKFKKTDLZWLP-OSWMTFESSA-N
MW413.51 g/mol
LogP3.58
Rot. Bonds4

About 7-[(2R)-1-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-4-ethyl-8-methylchromen-2-one

7-[(2R)-1-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-4-ethyl-8-methylchromen-2-one (PubChem CID 7091576) has the molecular formula C24H31NO5 and a molecular weight of 413.51 g/mol. Its IUPAC name is 7-[(2R)-1-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-4-ethyl-8-methylchromen-2-one.

Molecular Properties

Compound Name7-[(2R)-1-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-4-ethyl-8-methylchromen-2-one
PubChem CID7091576
Molecular FormulaC24H31NO5
Molecular Weight413.51 g/mol
Exact Mass413.22
IUPAC Name7-[(2R)-1-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-4-ethyl-8-methylchromen-2-one
SMILESCCc1cc(=O)oc2c(C)c(O[C@H](C)C(=O)N3CC[C@@]4(O)CCCC[C@@H]4C3)ccc12
InChIInChI=1S/C24H31NO5/c1-4-17-13-21(26)30-22-15(2)20(9-8-19(17)22)29-16(3)23(27)25-12-11-24(28)10-6-5-7-18(24)14-25/h8-9,13,16,18,28H,4-7,10-12,14H2,1-3H3/t16-,18-,24+/m1/s1
InChIKeyJIPKFKKTDLZWLP-OSWMTFESSA-N
XLogP3.58
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[(2R)-1-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-4-ethyl-8-methylchromen-2-one with MolForge

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Related Compounds

7-[(2R)-1-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-4-ethylchromen-2-one
CID 7091144
3-[1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-1-oxopropan-2-yl]oxy-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 3522957
(2R)-N-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxypropanamide
CID 125278026
5-[(2R)-1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-4-ethyl-7-methylchromen-2-one
CID 7002000
5-[(2R)-1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-3,4,7-trimethylchromen-2-one
CID 7001935
N-[4-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-4-oxobutyl]-2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetamide
CID 42235297
N-[3-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-oxopropyl]-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxyacetamide
CID 42235304
N-[6-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-6-oxohexyl]-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxyacetamide
CID 42235376
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
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
3-[2-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-4,8-dimethyl-7-[(2,3,4,5,6-pentamethylphenyl)methoxy]chromen-2-one
CID 6571105
3-[3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-oxopropyl]-4,8-dimethyl-7-[(2-methylphenyl)methoxy]chromen-2-one
CID 3371199

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-1-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-4-ethyl-8-methylchromen-2-one?
The IUPAC name of 7-[(2R)-1-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-4-ethyl-8-methylchromen-2-one (CID 7091576) is 7-[(2R)-1-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-4-ethyl-8-methylchromen-2-one.
What is the SMILES notation for 7-[(2R)-1-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-4-ethyl-8-methylchromen-2-one?
The canonical SMILES for 7-[(2R)-1-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-4-ethyl-8-methylchromen-2-one is CCc1cc(=O)oc2c(C)c(O[C@H](C)C(=O)N3CC[C@@]4(O)CCCC[C@@H]4C3)ccc12.
What is the InChIKey of 7-[(2R)-1-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-4-ethyl-8-methylchromen-2-one?
The InChIKey is JIPKFKKTDLZWLP-OSWMTFESSA-N. The full InChI is InChI=1S/C24H31NO5/c1-4-17-13-21(26)30-22-15(2)20(9-8-19(17)22)29-16(3)23(27)25-12-11-24(28)10-6-5-7-18(24)14-25/h8-9,13,16,18,28H,4-7,10-12,14H2,1-3H3/t16-,18-,24+/m1/s1.
What are the key properties of 7-[(2R)-1-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-4-ethyl-8-methylchromen-2-one?
7-[(2R)-1-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-4-ethyl-8-methylchromen-2-one has a molecular weight of 413.51 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-1-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-4-ethyl-8-methylchromen-2-one is sourced from PubChem (CID 7091576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).