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

C22H26ClNO5 — CID 11875640

IUPAC7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-6-chloro-4-ethylchromen-2-one
SMILESCCc1cc(=O)oc2cc(OCC(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)c(Cl)cc12
InChIInChI=1S/C22H26ClNO5/c1-2-14-9-21(26)29-18-11-19(17(23)10-16(14)18)28-13-20(25)24-8-7-22(27)6-4-3-5-15(22)12-24/h9-11,15,27H,2-8,12-13H2,1H3/t15-,22-/m0/s1
InChIKeyFSUVYUNLVBJENN-NYHFZMIOSA-N
MW419.91 g/mol
LogP3.54
Rot. Bonds4

About 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

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 (PubChem CID 11875640) has the molecular formula C22H26ClNO5 and a molecular weight of 419.91 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]-6-chloro-4-ethylchromen-2-one.

Molecular Properties

Compound Name7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-6-chloro-4-ethylchromen-2-one
PubChem CID11875640
Molecular FormulaC22H26ClNO5
Molecular Weight419.91 g/mol
Exact Mass419.15
IUPAC Name7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-6-chloro-4-ethylchromen-2-one
SMILESCCc1cc(=O)oc2cc(OCC(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)c(Cl)cc12
InChIInChI=1S/C22H26ClNO5/c1-2-14-9-21(26)29-18-11-19(17(23)10-16(14)18)28-13-20(25)24-8-7-22(27)6-4-3-5-15(22)12-24/h9-11,15,27H,2-8,12-13H2,1H3/t15-,22-/m0/s1
InChIKeyFSUVYUNLVBJENN-NYHFZMIOSA-N
XLogP3.54
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 53.54
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]-6-chloro-4-ethylchromen-2-one with MolForge

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Related Compounds

7-[2-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-4-butyl-6-chlorochromen-2-one
CID 6570640
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
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-[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
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
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
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
6-chloro-4-methyl-7-(2-oxo-2-pyrrolidin-1-ylethoxy)chromen-2-one
CID 7468971
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-[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-[(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
6-chloro-7-(2-chloroprop-2-enoxy)-4-ethylchromen-2-one
CID 805749

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]-6-chloro-4-ethylchromen-2-one?
The IUPAC name of 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) is 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.
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]-6-chloro-4-ethylchromen-2-one?
The canonical SMILES for 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 is CCc1cc(=O)oc2cc(OCC(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)c(Cl)cc12.
What is the InChIKey of 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?
The InChIKey is FSUVYUNLVBJENN-NYHFZMIOSA-N. The full InChI is InChI=1S/C22H26ClNO5/c1-2-14-9-21(26)29-18-11-19(17(23)10-16(14)18)28-13-20(25)24-8-7-22(27)6-4-3-5-15(22)12-24/h9-11,15,27H,2-8,12-13H2,1H3/t15-,22-/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]-6-chloro-4-ethylchromen-2-one?
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 has a molecular weight of 419.91 g/mol, XLogP of 3.54, 4 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]-6-chloro-4-ethylchromen-2-one is sourced from PubChem (CID 11875640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).