6,7-dimethoxy-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride

C22H26ClNO4 — CID 87947050

IUPAC6,7-dimethoxy-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESC#CCOc1cc(CN2CCc3cc(OC)c(OC)cc3C2)ccc1OC.Cl
InChIInChI=1S/C22H25NO4.ClH/c1-5-10-27-22-11-16(6-7-19(22)24-2)14-23-9-8-17-12-20(25-3)21(26-4)13-18(17)15-23;/h1,6-7,11-13H,8-10,14-15H2,2-4H3;1H
InChIKeyRKUSTOHOAMSNJO-UHFFFAOYSA-N
MW403.91 g/mol
LogP3.70
Rot. Bonds7

About 6,7-dimethoxy-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride

6,7-dimethoxy-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride (PubChem CID 87947050) has the molecular formula C22H26ClNO4 and a molecular weight of 403.91 g/mol. Its IUPAC name is 6,7-dimethoxy-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride.

Molecular Properties

Compound Name6,7-dimethoxy-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
PubChem CID87947050
Molecular FormulaC22H26ClNO4
Molecular Weight403.91 g/mol
Exact Mass403.16
IUPAC Name6,7-dimethoxy-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESC#CCOc1cc(CN2CCc3cc(OC)c(OC)cc3C2)ccc1OC.Cl
InChIInChI=1S/C22H25NO4.ClH/c1-5-10-27-22-11-16(6-7-19(22)24-2)14-23-9-8-17-12-20(25-3)21(26-4)13-18(17)15-23;/h1,6-7,11-13H,8-10,14-15H2,2-4H3;1H
InChIKeyRKUSTOHOAMSNJO-UHFFFAOYSA-N
XLogP3.70
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 1377255
6,7-dimethoxy-2-[(2-methoxy-3-prop-2-ynoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 87947047
4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline
CID 10334860
4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile
CID 4901222
2-[(3-ethoxy-4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 765023
2-benzyl-7-methoxy-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
CID 25071224
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-4-pyridin-2-ylpiperazine
CID 10131909
6,7-dimethoxy-2-(thiophen-3-ylmethyl)-3,4-dihydro-1H-isoquinoline
CID 3772747
6,7-dimethoxy-2-[[3-(4-phenoxyphenoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
CID 11213509
2-[2-(3,4-dimethoxyphenyl)ethyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-6-ol
CID 71453580
5,12,20-trimethoxy-6,13,19-tris(prop-2-ynoxy)tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene
CID 71653531
2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 14660144

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
The IUPAC name of 6,7-dimethoxy-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride (CID 87947050) is 6,7-dimethoxy-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride.
What is the SMILES notation for 6,7-dimethoxy-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
The canonical SMILES for 6,7-dimethoxy-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride is C#CCOc1cc(CN2CCc3cc(OC)c(OC)cc3C2)ccc1OC.Cl.
What is the InChIKey of 6,7-dimethoxy-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
The InChIKey is RKUSTOHOAMSNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4.ClH/c1-5-10-27-22-11-16(6-7-19(22)24-2)14-23-9-8-17-12-20(25-3)21(26-4)13-18(17)15-23;/h1,6-7,11-13H,8-10,14-15H2,2-4H3;1H.
What are the key properties of 6,7-dimethoxy-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
6,7-dimethoxy-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride has a molecular weight of 403.91 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride is sourced from PubChem (CID 87947050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).