7-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-3,4-dimethylchromen-2-one;hydrochloride

C24H28ClNO3 — CID 155559130

IUPAC7-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-3,4-dimethylchromen-2-one;hydrochloride
SMILESCc1c(C)c2ccc(OCCCCN3CCc4ccccc4C3)cc2oc1=O.Cl
InChIInChI=1S/C24H27NO3.ClH/c1-17-18(2)24(26)28-23-15-21(9-10-22(17)23)27-14-6-5-12-25-13-11-19-7-3-4-8-20(19)16-25;/h3-4,7-10,15H,5-6,11-14,16H2,1-2H3;1H
InChIKeyRJPQERYQTJPVBX-UHFFFAOYSA-N
MW413.95 g/mol
LogP5.05
Rot. Bonds6

About 7-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-3,4-dimethylchromen-2-one;hydrochloride

7-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-3,4-dimethylchromen-2-one;hydrochloride (PubChem CID 155559130) has the molecular formula C24H28ClNO3 and a molecular weight of 413.95 g/mol. Its IUPAC name is 7-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-3,4-dimethylchromen-2-one;hydrochloride.

Molecular Properties

Compound Name7-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-3,4-dimethylchromen-2-one;hydrochloride
PubChem CID155559130
Molecular FormulaC24H28ClNO3
Molecular Weight413.95 g/mol
Exact Mass413.18
IUPAC Name7-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-3,4-dimethylchromen-2-one;hydrochloride
SMILESCc1c(C)c2ccc(OCCCCN3CCc4ccccc4C3)cc2oc1=O.Cl
InChIInChI=1S/C24H27NO3.ClH/c1-17-18(2)24(26)28-23-15-21(9-10-22(17)23)27-14-6-5-12-25-13-11-19-7-3-4-8-20(19)16-25;/h3-4,7-10,15H,5-6,11-14,16H2,1-2H3;1H
InChIKeyRJPQERYQTJPVBX-UHFFFAOYSA-N
XLogP5.05
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.95
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]-3,4-dimethylchromen-2-one
CID 155511549
3,4-dimethyl-7-(2-phenoxyethoxy)chromen-2-one
CID 11843295
7-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]methoxy]-3,4-dimethylchromen-2-one
CID 155529325
12-(3,4-dimethyl-2-oxochromen-7-yl)oxydodecyl propanoate
CID 164597251
7-[[1-(4-hydroxybutyl)piperidin-4-yl]methoxy]-3,4-dimethylchromen-2-one
CID 155561583
4-tert-butyl-N-[1-[3-(3,4-dimethyl-2-oxochromen-7-yl)oxypropyl]piperidin-4-yl]benzamide
CID 20539723
3-[4-(4-benzylpiperazin-1-yl)butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 78427207
3-[3-(4-benzylpiperazin-1-yl)propoxy]benzo[c]chromen-6-one;dihydrochloride
CID 90357517
3-[4-(4-benzylpiperidin-1-yl)butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one;hydrochloride
CID 90357370
7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propoxy]-3,4-dihydro-1H-quinolin-2-one
CID 46829776
3-[4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one;dihydrochloride
CID 90357172
3-[4-[(3,4-dimethyl-2-oxochromen-7-yl)oxymethyl]piperidin-1-yl]propyl nitrate
CID 155546201

Frequently Asked Questions

What is the IUPAC name of 7-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-3,4-dimethylchromen-2-one;hydrochloride?
The IUPAC name of 7-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-3,4-dimethylchromen-2-one;hydrochloride (CID 155559130) is 7-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-3,4-dimethylchromen-2-one;hydrochloride.
What is the SMILES notation for 7-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-3,4-dimethylchromen-2-one;hydrochloride?
The canonical SMILES for 7-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-3,4-dimethylchromen-2-one;hydrochloride is Cc1c(C)c2ccc(OCCCCN3CCc4ccccc4C3)cc2oc1=O.Cl.
What is the InChIKey of 7-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-3,4-dimethylchromen-2-one;hydrochloride?
The InChIKey is RJPQERYQTJPVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO3.ClH/c1-17-18(2)24(26)28-23-15-21(9-10-22(17)23)27-14-6-5-12-25-13-11-19-7-3-4-8-20(19)16-25;/h3-4,7-10,15H,5-6,11-14,16H2,1-2H3;1H.
What are the key properties of 7-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-3,4-dimethylchromen-2-one;hydrochloride?
7-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-3,4-dimethylchromen-2-one;hydrochloride has a molecular weight of 413.95 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butoxy]-3,4-dimethylchromen-2-one;hydrochloride is sourced from PubChem (CID 155559130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).