1-[(3,4-dipropoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydroisoquinoline;hydrochloride

C26H36ClNO4 — CID 3052868

IUPAC1-[(3,4-dipropoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydroisoquinoline;hydrochloride
SMILESCCCOc1ccc(CC2=NCCc3cc(OCC)c(OCC)cc32)cc1OCCC.Cl
InChIInChI=1S/C26H35NO4.ClH/c1-5-13-30-23-10-9-19(16-24(23)31-14-6-2)15-22-21-18-26(29-8-4)25(28-7-3)17-20(21)11-12-27-22;/h9-10,16-18H,5-8,11-15H2,1-4H3;1H
InChIKeyPQAFGTQNAAFWCR-UHFFFAOYSA-N
MW462.03 g/mol
LogP6.07
Rot. Bonds12

About 1-[(3,4-dipropoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydroisoquinoline;hydrochloride

1-[(3,4-dipropoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydroisoquinoline;hydrochloride (PubChem CID 3052868) has the molecular formula C26H36ClNO4 and a molecular weight of 462.03 g/mol. Its IUPAC name is 1-[(3,4-dipropoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydroisoquinoline;hydrochloride.

Molecular Properties

Compound Name1-[(3,4-dipropoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydroisoquinoline;hydrochloride
PubChem CID3052868
Molecular FormulaC26H36ClNO4
Molecular Weight462.03 g/mol
Exact Mass461.23
IUPAC Name1-[(3,4-dipropoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydroisoquinoline;hydrochloride
SMILESCCCOc1ccc(CC2=NCCc3cc(OCC)c(OCC)cc32)cc1OCCC.Cl
InChIInChI=1S/C26H35NO4.ClH/c1-5-13-30-23-10-9-19(16-24(23)31-14-6-2)15-22-21-18-26(29-8-4)25(28-7-3)17-20(21)11-12-27-22;/h9-10,16-18H,5-8,11-15H2,1-4H3;1H
InChIKeyPQAFGTQNAAFWCR-UHFFFAOYSA-N
XLogP6.07
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.03
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[3,4-di(propan-2-yloxy)phenyl]methyl]-6,7-diethoxy-3,4-dihydroisoquinoline
CID 3052866
[4-[(7-bromooxy-6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-2-methoxyphenyl] hypobromite
CID 53297789
6-ethoxy-1-methyl-7-phenylmethoxy-3,4-dihydroisoquinoline;hydrochloride
CID 54599714
1-[(3,5-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline
CID 134120705
2-(3-ethoxy-4-propoxyphenyl)acetaldehyde
CID 82362954
1-[(3-ethoxy-4-propoxyphenyl)methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120781441
6-butoxy-7-methoxy-1-methyl-3,4-dihydroisoquinoline;hydrochloride
CID 54604976
2-(3-ethoxy-4-propoxyphenyl)acetate
CID 7139426
N-[(3-ethoxy-4-propoxyphenyl)methyl]propan-1-amine
CID 2104080
1-(3-ethoxy-4-propoxyphenyl)propan-2-ol
CID 82161162
2,3-dipropoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 62731892
1,2-diethoxy-4-propylbenzene
CID 3995471

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dipropoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydroisoquinoline;hydrochloride?
The IUPAC name of 1-[(3,4-dipropoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydroisoquinoline;hydrochloride (CID 3052868) is 1-[(3,4-dipropoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydroisoquinoline;hydrochloride.
What is the SMILES notation for 1-[(3,4-dipropoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydroisoquinoline;hydrochloride?
The canonical SMILES for 1-[(3,4-dipropoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydroisoquinoline;hydrochloride is CCCOc1ccc(CC2=NCCc3cc(OCC)c(OCC)cc32)cc1OCCC.Cl.
What is the InChIKey of 1-[(3,4-dipropoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydroisoquinoline;hydrochloride?
The InChIKey is PQAFGTQNAAFWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO4.ClH/c1-5-13-30-23-10-9-19(16-24(23)31-14-6-2)15-22-21-18-26(29-8-4)25(28-7-3)17-20(21)11-12-27-22;/h9-10,16-18H,5-8,11-15H2,1-4H3;1H.
What are the key properties of 1-[(3,4-dipropoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydroisoquinoline;hydrochloride?
1-[(3,4-dipropoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydroisoquinoline;hydrochloride has a molecular weight of 462.03 g/mol, XLogP of 6.07, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dipropoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydroisoquinoline;hydrochloride is sourced from PubChem (CID 3052868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).