7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-4-methylchromen-2-one

C22H23NO4 — CID 2998870

IUPAC7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OCC(O)CN3CCc4ccccc4C3)ccc12
InChIInChI=1S/C22H23NO4/c1-15-10-22(25)27-21-11-19(6-7-20(15)21)26-14-18(24)13-23-9-8-16-4-2-3-5-17(16)12-23/h2-7,10-11,18,24H,8-9,12-14H2,1H3
InChIKeyUIPMSQJDVSMQLR-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.90
Rot. Bonds5

About 7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-4-methylchromen-2-one

7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-4-methylchromen-2-one (PubChem CID 2998870) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is 7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-4-methylchromen-2-one
PubChem CID2998870
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OCC(O)CN3CCc4ccccc4C3)ccc12
InChIInChI=1S/C22H23NO4/c1-15-10-22(25)27-21-11-19(6-7-20(15)21)26-14-18(24)13-23-9-8-16-4-2-3-5-17(16)12-23/h2-7,10-11,18,24H,8-9,12-14H2,1H3
InChIKeyUIPMSQJDVSMQLR-UHFFFAOYSA-N
XLogP2.90
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Dual AChE-MAO B-IN-2
CID 122180463
7-[(1-benzylpiperidin-3-yl)methoxy]-3,4-dimethyl-2H-chromen-2-one
CID 155535905
(2R)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-ol;oxalic acid
CID 44356070
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-ol;oxalic acid
CID 44356252
(2S)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-ol;oxalic acid
CID 44356265
7-hydroxy-8-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-4-methyl-2H-chromen-2-one
CID 5289738
7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-4-ethylchromen-2-one
CID 11875615
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
9-benzyl-4-(4-methoxyphenyl)-9,10-dihydro-2H,8H-chromeno[8,7-e][1,3]oxazin-2-one
CID 1773320
3-Benzyl-8-methoxy-1,2,3,4-tetrahydro-chromeno[3,4-c]pyridin-5-one
CID 9883587
8-Methoxy-3-phenethyl-1,2,3,4-tetrahydro-chromeno[3,4-c]pyridin-5-one
CID 10568805
8-Methoxy-3-(4-methyl-benzyl)-1,2,3,4-tetrahydro-chromeno[3,4-c]pyridin-5-one
CID 10640530

Frequently Asked Questions

What is the IUPAC name of 7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-4-methylchromen-2-one?
The IUPAC name of 7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-4-methylchromen-2-one (CID 2998870) is 7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-4-methylchromen-2-one.
What is the SMILES notation for 7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-4-methylchromen-2-one?
The canonical SMILES for 7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-4-methylchromen-2-one is Cc1cc(=O)oc2cc(OCC(O)CN3CCc4ccccc4C3)ccc12.
What is the InChIKey of 7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-4-methylchromen-2-one?
The InChIKey is UIPMSQJDVSMQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4/c1-15-10-22(25)27-21-11-19(6-7-20(15)21)26-14-18(24)13-23-9-8-16-4-2-3-5-17(16)12-23/h2-7,10-11,18,24H,8-9,12-14H2,1H3.
What are the key properties of 7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-4-methylchromen-2-one?
7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-4-methylchromen-2-one has a molecular weight of 365.43 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-4-methylchromen-2-one is sourced from PubChem (CID 2998870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).