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

C22H25NO4 — CID 87947047

IUPAC6,7-dimethoxy-2-[(2-methoxy-3-prop-2-ynoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESC#CCOc1cccc(CN2CCc3cc(OC)c(OC)cc3C2)c1OC
InChIInChI=1S/C22H25NO4/c1-5-11-27-19-8-6-7-17(22(19)26-4)14-23-10-9-16-12-20(24-2)21(25-3)13-18(16)15-23/h1,6-8,12-13H,9-11,14-15H2,2-4H3
InChIKeyLRTXOUSONCLDGJ-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.28
Rot. Bonds7

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

6,7-dimethoxy-2-[(2-methoxy-3-prop-2-ynoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 87947047) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is 6,7-dimethoxy-2-[(2-methoxy-3-prop-2-ynoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6,7-dimethoxy-2-[(2-methoxy-3-prop-2-ynoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID87947047
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name6,7-dimethoxy-2-[(2-methoxy-3-prop-2-ynoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESC#CCOc1cccc(CN2CCc3cc(OC)c(OC)cc3C2)c1OC
InChIInChI=1S/C22H25NO4/c1-5-11-27-19-8-6-7-17(22(19)26-4)14-23-10-9-16-12-20(24-2)21(25-3)13-18(16)15-23/h1,6-8,12-13H,9-11,14-15H2,2-4H3
InChIKeyLRTXOUSONCLDGJ-UHFFFAOYSA-N
XLogP3.28
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.28
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

6,7-dimethoxy-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 87947050
6,7-dimethoxy-2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 1377084
7-methoxy-2-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-ol
CID 25073098
6,7-dimethoxy-2-[(4-methoxy-2,3-dimethylphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 3710877
2-benzyl-7-methoxy-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
CID 25071224
2-(anthracen-9-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 1376491
6,7-dimethoxy-2-[(7-methoxy-2-phenyl-1-benzofuran-4-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 16725934
2-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 1377255
2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 14660144
1-[(2-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine
CID 1126217
2-[[2-(3-fluorophenyl)-7-methoxy-1-benzofuran-4-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 11259407
6-[(2,3-dimethoxyphenyl)methyl]-2-propyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24928302

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-[(2-methoxy-3-prop-2-ynoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6,7-dimethoxy-2-[(2-methoxy-3-prop-2-ynoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline (CID 87947047) is 6,7-dimethoxy-2-[(2-methoxy-3-prop-2-ynoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6,7-dimethoxy-2-[(2-methoxy-3-prop-2-ynoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6,7-dimethoxy-2-[(2-methoxy-3-prop-2-ynoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline is C#CCOc1cccc(CN2CCc3cc(OC)c(OC)cc3C2)c1OC.
What is the InChIKey of 6,7-dimethoxy-2-[(2-methoxy-3-prop-2-ynoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is LRTXOUSONCLDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c1-5-11-27-19-8-6-7-17(22(19)26-4)14-23-10-9-16-12-20(24-2)21(25-3)13-18(16)15-23/h1,6-8,12-13H,9-11,14-15H2,2-4H3.
What are the key properties of 6,7-dimethoxy-2-[(2-methoxy-3-prop-2-ynoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline?
6,7-dimethoxy-2-[(2-methoxy-3-prop-2-ynoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 367.45 g/mol, XLogP of 3.28, 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-[(2-methoxy-3-prop-2-ynoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 87947047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).