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

C28H38N2O6 — CID 42235297

IUPACN-[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
SMILESCCCc1cc(=O)oc2c(C)c(OCC(=O)NCCCC(=O)N3CC[C@]4(O)CCCC[C@@H]4C3)ccc12
InChIInChI=1S/C28H38N2O6/c1-3-7-20-16-26(33)36-27-19(2)23(11-10-22(20)27)35-18-24(31)29-14-6-9-25(32)30-15-13-28(34)12-5-4-8-21(28)17-30/h10-11,16,21,34H,3-9,12-15,17-18H2,1-2H3,(H,29,31)/t21-,28-/m1/s1
InChIKeyDFYOCNLGJAWXMD-LYZGTLIUSA-N
MW498.62 g/mol
LogP3.48
Rot. Bonds9

About 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

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 (PubChem CID 42235297) has the molecular formula C28H38N2O6 and a molecular weight of 498.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID42235297
Molecular FormulaC28H38N2O6
Molecular Weight498.62 g/mol
Exact Mass498.27
IUPAC NameN-[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
SMILESCCCc1cc(=O)oc2c(C)c(OCC(=O)NCCCC(=O)N3CC[C@]4(O)CCCC[C@@H]4C3)ccc12
InChIInChI=1S/C28H38N2O6/c1-3-7-20-16-26(33)36-27-19(2)23(11-10-22(20)27)35-18-24(31)29-14-6-9-25(32)30-15-13-28(34)12-5-4-8-21(28)17-30/h10-11,16,21,34H,3-9,12-15,17-18H2,1-2H3,(H,29,31)/t21-,28-/m1/s1
InChIKeyDFYOCNLGJAWXMD-LYZGTLIUSA-N
XLogP3.48
TPSA109.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
(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
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-[(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-[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
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]-6-chloro-4-ethylchromen-2-one
CID 11875640
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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCc1cc(=O)oc2c(C)c(OCC(=O)NCCCC(=O)N3CC[C@]4(O)CCCC[C@@H]4C3)ccc12.
What is the InChIKey of 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?
The InChIKey is DFYOCNLGJAWXMD-LYZGTLIUSA-N. The full InChI is InChI=1S/C28H38N2O6/c1-3-7-20-16-26(33)36-27-19(2)23(11-10-22(20)27)35-18-24(31)29-14-6-9-25(32)30-15-13-28(34)12-5-4-8-21(28)17-30/h10-11,16,21,34H,3-9,12-15,17-18H2,1-2H3,(H,29,31)/t21-,28-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 498.62 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42235297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).