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

C24H30ClNO5 — CID 6570640

IUPAC7-[2-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-4-butyl-6-chlorochromen-2-one
SMILESCCCCc1cc(=O)oc2cc(OCC(=O)N3CC[C@@]4(O)CCCC[C@@H]4C3)c(Cl)cc12
InChIInChI=1S/C24H30ClNO5/c1-2-3-6-16-11-23(28)31-20-13-21(19(25)12-18(16)20)30-15-22(27)26-10-9-24(29)8-5-4-7-17(24)14-26/h11-13,17,29H,2-10,14-15H2,1H3/t17-,24+/m1/s1
InChIKeyPFSKGLGIQLSKPU-OSPHWJPCSA-N
MW447.96 g/mol
LogP4.32
Rot. Bonds6

About 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

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 (PubChem CID 6570640) has the molecular formula C24H30ClNO5 and a molecular weight of 447.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[2-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-4-butyl-6-chlorochromen-2-one
PubChem CID6570640
Molecular FormulaC24H30ClNO5
Molecular Weight447.96 g/mol
Exact Mass447.18
IUPAC Name7-[2-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-4-butyl-6-chlorochromen-2-one
SMILESCCCCc1cc(=O)oc2cc(OCC(=O)N3CC[C@@]4(O)CCCC[C@@H]4C3)c(Cl)cc12
InChIInChI=1S/C24H30ClNO5/c1-2-3-6-16-11-23(28)31-20-13-21(19(25)12-18(16)20)30-15-22(27)26-10-9-24(29)8-5-4-7-17(24)14-26/h11-13,17,29H,2-10,14-15H2,1H3/t17-,24+/m1/s1
InChIKeyPFSKGLGIQLSKPU-OSPHWJPCSA-N
XLogP4.32
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.96
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
4-butyl-6-chloro-7-[2-(4-fluorophenyl)-2-oxoethoxy]chromen-2-one
CID 2254928
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
7-[2-[(1S,4aR,8aS)-1-butyl-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-4-butyl-8-methylchromen-2-one
CID 51553158
7-[2-[(1S,4aS,8aS)-1-butyl-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-4-butyl-8-methylchromen-2-one
CID 40884534
6-chloro-4-methyl-7-(2-oxo-2-pyrrolidin-1-ylethoxy)chromen-2-one
CID 7468971
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCc1cc(=O)oc2cc(OCC(=O)N3CC[C@@]4(O)CCCC[C@@H]4C3)c(Cl)cc12.
What is the InChIKey of 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?
The InChIKey is PFSKGLGIQLSKPU-OSPHWJPCSA-N. The full InChI is InChI=1S/C24H30ClNO5/c1-2-3-6-16-11-23(28)31-20-13-21(19(25)12-18(16)20)30-15-22(27)26-10-9-24(29)8-5-4-7-17(24)14-26/h11-13,17,29H,2-10,14-15H2,1H3/t17-,24+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 447.96 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6570640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).