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

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

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Related Compounds

7,8-dihydro-6H-isoquinolin-5-one;hydrochloride
CID 23157166
dimethyl 2,3-dihydroxycyclohexa-1,3-diene-1,4-dicarboxylate
CID 54679371
methyl 3-oxo-2-phenylcyclohexene-1-carboxylate
CID 10911365
5,6-dihydrobenzo[f]isoquinoline
CID 14566470
methyl 4-methylpyridine-3-carboxylate
CID 10877301
6-acetyl-3,4-dihydro-2H-naphthalen-1-one
CID 54156435
ethane;7-hydroxy-3,4-dihydro-2H-naphthalen-1-one
CID 54451343
methyl 11,12-dihydrobenzo[c][1]benzazocine-6-carboxylate
CID 11448478
6-(3-chloro-4-pyridinyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-ol;iodomethane
CID 177232639
methyl 2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-1,3-thiazole-4-carboxylate
CID 163359620
3-thia-5,12-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine
CID 59738038
5,6-dimethyl-7,8-dihydroisoquinoline
CID 89031942

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).