(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

C27H36N2O6 — CID 125278026

IUPAC(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
SMILESCCCc1cc(=O)oc2c(C)c(O[C@H](C)C(=O)NCC(=O)N3CC[C@]4(O)CCCC[C@H]4C3)ccc12
InChIInChI=1S/C27H36N2O6/c1-4-7-19-14-24(31)35-25-17(2)22(10-9-21(19)25)34-18(3)26(32)28-15-23(30)29-13-12-27(33)11-6-5-8-20(27)16-29/h9-10,14,18,20,33H,4-8,11-13,15-16H2,1-3H3,(H,28,32)/t18-,20+,27-/m1/s1
InChIKeyLCQCXBNKKAGCCX-ZNFWPTJWSA-N
MW484.59 g/mol
LogP3.09
Rot. Bonds7

About (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

(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 (PubChem CID 125278026) has the molecular formula C27H36N2O6 and a molecular weight of 484.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID125278026
Molecular FormulaC27H36N2O6
Molecular Weight484.59 g/mol
Exact Mass484.26
IUPAC Name(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
SMILESCCCc1cc(=O)oc2c(C)c(O[C@H](C)C(=O)NCC(=O)N3CC[C@]4(O)CCCC[C@H]4C3)ccc12
InChIInChI=1S/C27H36N2O6/c1-4-7-19-14-24(31)35-25-17(2)22(10-9-21(19)25)34-18(3)26(32)28-15-23(30)29-13-12-27(33)11-6-5-8-20(27)16-29/h9-10,14,18,20,33H,4-8,11-13,15-16H2,1-3H3,(H,28,32)/t18-,20+,27-/m1/s1
InChIKeyLCQCXBNKKAGCCX-ZNFWPTJWSA-N
XLogP3.09
TPSA109.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
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-[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-[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
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
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-[(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
(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
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
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
3-[2-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-4,8-dimethyl-7-[(2,3,4,5,6-pentamethylphenyl)methoxy]chromen-2-one
CID 6571105

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCc1cc(=O)oc2c(C)c(O[C@H](C)C(=O)NCC(=O)N3CC[C@]4(O)CCCC[C@H]4C3)ccc12.
What is the InChIKey of (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?
The InChIKey is LCQCXBNKKAGCCX-ZNFWPTJWSA-N. The full InChI is InChI=1S/C27H36N2O6/c1-4-7-19-14-24(31)35-25-17(2)22(10-9-21(19)25)34-18(3)26(32)28-15-23(30)29-13-12-27(33)11-6-5-8-20(27)16-29/h9-10,14,18,20,33H,4-8,11-13,15-16H2,1-3H3,(H,28,32)/t18-,20+,27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 484.59 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 125278026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).