7,8-dihydro-6H-isoquinolin-5-one;methane;methyl 5-hydroxy-7,8-dihydroisoquinoline-6-carboxylate

C21H24N2O4 — CID 162063250

IUPAC7,8-dihydro-6H-isoquinolin-5-one;methane;methyl 5-hydroxy-7,8-dihydroisoquinoline-6-carboxylate
SMILESC.COC(=O)C1=C(O)c2ccncc2CC1.O=C1CCCc2cnccc21
InChIInChI=1S/C11H11NO3.C9H9NO.CH4/c1-15-11(14)9-3-2-7-6-12-5-4-8(7)10(9)13;11-9-3-1-2-7-6-10-5-4-8(7)9;/h4-6,13H,2-3H2,1H3;4-6H,1-3H2;1H4
InChIKeyZACRQZQXGPMQBH-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.71
Rot. Bonds1

About 7,8-dihydro-6H-isoquinolin-5-one;methane;methyl 5-hydroxy-7,8-dihydroisoquinoline-6-carboxylate

7,8-dihydro-6H-isoquinolin-5-one;methane;methyl 5-hydroxy-7,8-dihydroisoquinoline-6-carboxylate (PubChem CID 162063250) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 7,8-dihydro-6H-isoquinolin-5-one;methane;methyl 5-hydroxy-7,8-dihydroisoquinoline-6-carboxylate.

Molecular Properties

Compound Name7,8-dihydro-6H-isoquinolin-5-one;methane;methyl 5-hydroxy-7,8-dihydroisoquinoline-6-carboxylate
PubChem CID162063250
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name7,8-dihydro-6H-isoquinolin-5-one;methane;methyl 5-hydroxy-7,8-dihydroisoquinoline-6-carboxylate
SMILESC.COC(=O)C1=C(O)c2ccncc2CC1.O=C1CCCc2cnccc21
InChIInChI=1S/C11H11NO3.C9H9NO.CH4/c1-15-11(14)9-3-2-7-6-12-5-4-8(7)10(9)13;11-9-3-1-2-7-6-10-5-4-8(7)9;/h4-6,13H,2-3H2,1H3;4-6H,1-3H2;1H4
InChIKeyZACRQZQXGPMQBH-UHFFFAOYSA-N
XLogP3.71
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7,8-dihydro-6H-isoquinolin-5-one;methane;methyl 5-hydroxy-7,8-dihydroisoquinoline-6-carboxylate?
The IUPAC name of 7,8-dihydro-6H-isoquinolin-5-one;methane;methyl 5-hydroxy-7,8-dihydroisoquinoline-6-carboxylate (CID 162063250) is 7,8-dihydro-6H-isoquinolin-5-one;methane;methyl 5-hydroxy-7,8-dihydroisoquinoline-6-carboxylate.
What is the SMILES notation for 7,8-dihydro-6H-isoquinolin-5-one;methane;methyl 5-hydroxy-7,8-dihydroisoquinoline-6-carboxylate?
The canonical SMILES for 7,8-dihydro-6H-isoquinolin-5-one;methane;methyl 5-hydroxy-7,8-dihydroisoquinoline-6-carboxylate is C.COC(=O)C1=C(O)c2ccncc2CC1.O=C1CCCc2cnccc21.
What is the InChIKey of 7,8-dihydro-6H-isoquinolin-5-one;methane;methyl 5-hydroxy-7,8-dihydroisoquinoline-6-carboxylate?
The InChIKey is ZACRQZQXGPMQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3.C9H9NO.CH4/c1-15-11(14)9-3-2-7-6-12-5-4-8(7)10(9)13;11-9-3-1-2-7-6-10-5-4-8(7)9;/h4-6,13H,2-3H2,1H3;4-6H,1-3H2;1H4.
What are the key properties of 7,8-dihydro-6H-isoquinolin-5-one;methane;methyl 5-hydroxy-7,8-dihydroisoquinoline-6-carboxylate?
7,8-dihydro-6H-isoquinolin-5-one;methane;methyl 5-hydroxy-7,8-dihydroisoquinoline-6-carboxylate has a molecular weight of 368.43 g/mol, XLogP of 3.71, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dihydro-6H-isoquinolin-5-one;methane;methyl 5-hydroxy-7,8-dihydroisoquinoline-6-carboxylate is sourced from PubChem (CID 162063250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).