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

C29H41NO5 — CID 51553158

IUPAC7-[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
SMILESCCCCc1cc(=O)oc2c(C)c(OCC(=O)N3CC[C@]4(O)CCCC[C@H]4[C@@H]3CCCC)ccc12
InChIInChI=1S/C29H41NO5/c1-4-6-10-21-18-27(32)35-28-20(3)25(14-13-22(21)28)34-19-26(31)30-17-16-29(33)15-9-8-11-23(29)24(30)12-7-5-2/h13-14,18,23-24,33H,4-12,15-17,19H2,1-3H3/t23-,24-,29+/m0/s1
InChIKeyHQHYUDWSTNBWEV-NDIVSWGXSA-N
MW483.65 g/mol
LogP5.54
Rot. Bonds9

About 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

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 (PubChem CID 51553158) has the molecular formula C29H41NO5 and a molecular weight of 483.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[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
PubChem CID51553158
Molecular FormulaC29H41NO5
Molecular Weight483.65 g/mol
Exact Mass483.30
IUPAC Name7-[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
SMILESCCCCc1cc(=O)oc2c(C)c(OCC(=O)N3CC[C@]4(O)CCCC[C@H]4[C@@H]3CCCC)ccc12
InChIInChI=1S/C29H41NO5/c1-4-6-10-21-18-27(32)35-28-20(3)25(14-13-22(21)28)34-19-26(31)30-17-16-29(33)15-9-8-11-23(29)24(30)12-7-5-2/h13-14,18,23-24,33H,4-12,15-17,19H2,1-3H3/t23-,24-,29+/m0/s1
InChIKeyHQHYUDWSTNBWEV-NDIVSWGXSA-N
XLogP5.54
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.65
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-[(1R,4aR,8aR)-1-butyl-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-6-oxohexyl]-2-(2-oxo-4-propylchromen-7-yl)oxyacetamide
CID 98505593
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
7-[2-[(1R,4aS,8aR)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-3,4,8-trimethylchromen-2-one
CID 6570752
2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 51971846
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-N-methylacetamide
CID 110207606
7-[2-[(1S,4aR,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-3-benzyl-4,8-dimethylchromen-2-one
CID 124870508
4-butyl-8-methyl-7-(2-naphthalen-2-yl-2-oxoethoxy)chromen-2-one
CID 2292470
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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCc1cc(=O)oc2c(C)c(OCC(=O)N3CC[C@]4(O)CCCC[C@H]4[C@@H]3CCCC)ccc12.
What is the InChIKey of 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?
The InChIKey is HQHYUDWSTNBWEV-NDIVSWGXSA-N. The full InChI is InChI=1S/C29H41NO5/c1-4-6-10-21-18-27(32)35-28-20(3)25(14-13-22(21)28)34-19-26(31)30-17-16-29(33)15-9-8-11-23(29)24(30)12-7-5-2/h13-14,18,23-24,33H,4-12,15-17,19H2,1-3H3/t23-,24-,29+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 483.65 g/mol, XLogP of 5.54, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 51553158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).