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

C24H31NO5 — CID 7002000

IUPAC5-[(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
SMILESCCc1cc(=O)oc2cc(C)cc(O[C@H](C)C(=O)N3CC[C@]4(O)CCCC[C@H]4C3)c12
InChIInChI=1S/C24H31NO5/c1-4-17-13-21(26)30-20-12-15(2)11-19(22(17)20)29-16(3)23(27)25-10-9-24(28)8-6-5-7-18(24)14-25/h11-13,16,18,28H,4-10,14H2,1-3H3/t16-,18+,24-/m1/s1
InChIKeyVCBYYOYUJKKMIP-SDWUMEBZSA-N
MW413.51 g/mol
LogP3.58
Rot. Bonds4

About 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

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 (PubChem CID 7002000) has the molecular formula C24H31NO5 and a molecular weight of 413.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID7002000
Molecular FormulaC24H31NO5
Molecular Weight413.51 g/mol
Exact Mass413.22
IUPAC Name5-[(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
SMILESCCc1cc(=O)oc2cc(C)cc(O[C@H](C)C(=O)N3CC[C@]4(O)CCCC[C@H]4C3)c12
InChIInChI=1S/C24H31NO5/c1-4-17-13-21(26)30-20-12-15(2)11-19(22(17)20)29-16(3)23(27)25-10-9-24(28)8-6-5-7-18(24)14-25/h11-13,16,18,28H,4-10,14H2,1-3H3/t16-,18+,24-/m1/s1
InChIKeyVCBYYOYUJKKMIP-SDWUMEBZSA-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 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 with MolForge

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Related Compounds

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
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
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
5-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]oxy-4-ethyl-7-methylchromen-2-one
CID 171913046
5-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]oxy-4-ethyl-7-methylchromen-2-one
CID 171386494
acetic acid;5-[1-[(1R,5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-1-oxopropan-2-yl]oxy-4-ethyl-7-methylchromen-2-one
CID 172896491
(2R)-N-[6-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-6-oxohexyl]-2-(3,4,7-trimethyl-2-oxochromen-5-yl)oxypropanamide
CID 40872433
methyl (1S,5R)-3-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxypropanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 171913156
2-[1-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxypropanoyl]piperidin-4-yl]-N,N-dimethylacetamide
CID 172655896
4-ethyl-7-methyl-5-[(2S)-3-oxobutan-2-yl]oxychromen-2-one
CID 701525
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cc(=O)oc2cc(C)cc(O[C@H](C)C(=O)N3CC[C@]4(O)CCCC[C@H]4C3)c12.
What is the InChIKey of 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?
The InChIKey is VCBYYOYUJKKMIP-SDWUMEBZSA-N. The full InChI is InChI=1S/C24H31NO5/c1-4-17-13-21(26)30-20-12-15(2)11-19(22(17)20)29-16(3)23(27)25-10-9-24(28)8-6-5-7-18(24)14-25/h11-13,16,18,28H,4-10,14H2,1-3H3/t16-,18+,24-/m1/s1.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 7002000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).