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

C28H38N2O6 — CID 42235304

IUPACN-[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
SMILESCCCCc1cc(=O)oc2c(C)c(OCC(=O)NCCC(=O)N3CC[C@]4(O)CCCC[C@H]4C3)ccc12
InChIInChI=1S/C28H38N2O6/c1-3-4-7-20-16-26(33)36-27-19(2)23(10-9-22(20)27)35-18-24(31)29-14-11-25(32)30-15-13-28(34)12-6-5-8-21(28)17-30/h9-10,16,21,34H,3-8,11-15,17-18H2,1-2H3,(H,29,31)/t21-,28+/m0/s1
InChIKeyOHHGAKQLCZCHGB-RBTNQOKQSA-N
MW498.62 g/mol
LogP3.48
Rot. Bonds9

About 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

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 (PubChem CID 42235304) has the molecular formula C28H38N2O6 and a molecular weight of 498.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID42235304
Molecular FormulaC28H38N2O6
Molecular Weight498.62 g/mol
Exact Mass498.27
IUPAC NameN-[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
SMILESCCCCc1cc(=O)oc2c(C)c(OCC(=O)NCCC(=O)N3CC[C@]4(O)CCCC[C@H]4C3)ccc12
InChIInChI=1S/C28H38N2O6/c1-3-4-7-20-16-26(33)36-27-19(2)23(10-9-22(20)27)35-18-24(31)29-14-11-25(32)30-15-13-28(34)12-6-5-8-21(28)17-30/h9-10,16,21,34H,3-8,11-15,17-18H2,1-2H3,(H,29,31)/t21-,28+/m0/s1
InChIKeyOHHGAKQLCZCHGB-RBTNQOKQSA-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': 'cumarine', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCc1cc(=O)oc2c(C)c(OCC(=O)NCCC(=O)N3CC[C@]4(O)CCCC[C@H]4C3)ccc12.
What is the InChIKey of 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?
The InChIKey is OHHGAKQLCZCHGB-RBTNQOKQSA-N. The full InChI is InChI=1S/C28H38N2O6/c1-3-4-7-20-16-26(33)36-27-19(2)23(10-9-22(20)27)35-18-24(31)29-14-11-25(32)30-15-13-28(34)12-6-5-8-21(28)17-30/h9-10,16,21,34H,3-8,11-15,17-18H2,1-2H3,(H,29,31)/t21-,28+/m0/s1.
What are the key properties of 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?
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 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-[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 is sourced from PubChem (CID 42235304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).