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

C23H29NO5 — CID 7091144

IUPAC7-[(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
SMILESCCc1cc(=O)oc2cc(O[C@H](C)C(=O)N3CC[C@@]4(O)CCCC[C@@H]4C3)ccc12
InChIInChI=1S/C23H29NO5/c1-3-16-12-21(25)29-20-13-18(7-8-19(16)20)28-15(2)22(26)24-11-10-23(27)9-5-4-6-17(23)14-24/h7-8,12-13,15,17,27H,3-6,9-11,14H2,1-2H3/t15-,17-,23+/m1/s1
InChIKeyAKACSWKBUFCDQN-YAEBDLLGSA-N
MW399.49 g/mol
LogP3.28
Rot. Bonds4

About 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

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 (PubChem CID 7091144) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[(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
PubChem CID7091144
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Name7-[(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
SMILESCCc1cc(=O)oc2cc(O[C@H](C)C(=O)N3CC[C@@]4(O)CCCC[C@@H]4C3)ccc12
InChIInChI=1S/C23H29NO5/c1-3-16-12-21(25)29-20-13-18(7-8-19(16)20)28-15(2)22(26)24-11-10-23(27)9-5-4-6-17(23)14-24/h7-8,12-13,15,17,27H,3-6,9-11,14H2,1-2H3/t15-,17-,23+/m1/s1
InChIKeyAKACSWKBUFCDQN-YAEBDLLGSA-N
XLogP3.28
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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

Launch Full Analysis

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
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
7-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]oxy-4-ethylchromen-2-one
CID 171910311
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-[(2R)-1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxobutan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 40872522
8-[2-(4-ethyl-2-oxochromen-7-yl)oxypropanoyl]-1-methyl-1,8-diazaspiro[4.5]decan-2-one
CID 171907016
acetic acid;7-[1-[4-(aminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]oxy-4-ethylchromen-2-one
CID 172896663
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
4-ethyl-7-[1-oxo-1-(1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-2-yl]oxychromen-2-one
CID 171908811
7-[(2S)-1-[(1R,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-4-butylchromen-2-one
CID 95371624
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
5-[(2R)-1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-3,4,7-trimethylchromen-2-one
CID 7001935

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cc(=O)oc2cc(O[C@H](C)C(=O)N3CC[C@@]4(O)CCCC[C@@H]4C3)ccc12.
What is the InChIKey of 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?
The InChIKey is AKACSWKBUFCDQN-YAEBDLLGSA-N. The full InChI is InChI=1S/C23H29NO5/c1-3-16-12-21(25)29-20-13-18(7-8-19(16)20)28-15(2)22(26)24-11-10-23(27)9-5-4-6-17(23)14-24/h7-8,12-13,15,17,27H,3-6,9-11,14H2,1-2H3/t15-,17-,23+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 399.49 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7091144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).