7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-4-methylchromen-2-one

C21H25NO5 — CID 11875628

IUPAC7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OCC(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)ccc12
InChIInChI=1S/C21H25NO5/c1-14-10-20(24)27-18-11-16(5-6-17(14)18)26-13-19(23)22-9-8-21(25)7-3-2-4-15(21)12-22/h5-6,10-11,15,25H,2-4,7-9,12-13H2,1H3/t15-,21-/m0/s1
InChIKeyNSGJNGNQTQMOBX-BTYIYWSLSA-N
MW371.43 g/mol
LogP2.63
Rot. Bonds3

About 7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-4-methylchromen-2-one

7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-4-methylchromen-2-one (PubChem CID 11875628) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is 7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-4-methylchromen-2-one
PubChem CID11875628
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OCC(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)ccc12
InChIInChI=1S/C21H25NO5/c1-14-10-20(24)27-18-11-16(5-6-17(14)18)26-13-19(23)22-9-8-21(25)7-3-2-4-15(21)12-22/h5-6,10-11,15,25H,2-4,7-9,12-13H2,1H3/t15-,21-/m0/s1
InChIKeyNSGJNGNQTQMOBX-BTYIYWSLSA-N
XLogP2.63
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-4-methylchromen-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

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-4-methylchromen-2-one?
The IUPAC name of 7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-4-methylchromen-2-one (CID 11875628) is 7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-4-methylchromen-2-one.
What is the SMILES notation for 7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-4-methylchromen-2-one?
The canonical SMILES for 7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-4-methylchromen-2-one is Cc1cc(=O)oc2cc(OCC(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)ccc12.
What is the InChIKey of 7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-4-methylchromen-2-one?
The InChIKey is NSGJNGNQTQMOBX-BTYIYWSLSA-N. The full InChI is InChI=1S/C21H25NO5/c1-14-10-20(24)27-18-11-16(5-6-17(14)18)26-13-19(23)22-9-8-21(25)7-3-2-4-15(21)12-22/h5-6,10-11,15,25H,2-4,7-9,12-13H2,1H3/t15-,21-/m0/s1.
What are the key properties of 7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-4-methylchromen-2-one?
7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-4-methylchromen-2-one has a molecular weight of 371.43 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-4-methylchromen-2-one is sourced from PubChem (CID 11875628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).