1-[(4,5-diethoxy-2-ethylphenyl)methyl]-6,7-diethoxy-3,4-dihydroisoquinoline

C26H35NO4 — CID 175675369

IUPAC1-[(4,5-diethoxy-2-ethylphenyl)methyl]-6,7-diethoxy-3,4-dihydroisoquinoline
SMILESCCOc1cc(CC)c(CC2=NCCc3cc(OCC)c(OCC)cc32)cc1OCC
InChIInChI=1S/C26H35NO4/c1-6-18-14-23(28-7-2)25(30-9-4)16-20(18)13-22-21-17-26(31-10-5)24(29-8-3)15-19(21)11-12-27-22/h14-17H,6-13H2,1-5H3
InChIKeyKVXKJTZSUJBTMX-UHFFFAOYSA-N
MW425.57 g/mol
LogP5.43
Rot. Bonds11

About 1-[(4,5-diethoxy-2-ethylphenyl)methyl]-6,7-diethoxy-3,4-dihydroisoquinoline

1-[(4,5-diethoxy-2-ethylphenyl)methyl]-6,7-diethoxy-3,4-dihydroisoquinoline (PubChem CID 175675369) has the molecular formula C26H35NO4 and a molecular weight of 425.57 g/mol. Its IUPAC name is 1-[(4,5-diethoxy-2-ethylphenyl)methyl]-6,7-diethoxy-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name1-[(4,5-diethoxy-2-ethylphenyl)methyl]-6,7-diethoxy-3,4-dihydroisoquinoline
PubChem CID175675369
Molecular FormulaC26H35NO4
Molecular Weight425.57 g/mol
Exact Mass425.26
IUPAC Name1-[(4,5-diethoxy-2-ethylphenyl)methyl]-6,7-diethoxy-3,4-dihydroisoquinoline
SMILESCCOc1cc(CC)c(CC2=NCCc3cc(OCC)c(OCC)cc32)cc1OCC
InChIInChI=1S/C26H35NO4/c1-6-18-14-23(28-7-2)25(30-9-4)16-20(18)13-22-21-17-26(31-10-5)24(29-8-3)15-19(21)11-12-27-22/h14-17H,6-13H2,1-5H3
InChIKeyKVXKJTZSUJBTMX-UHFFFAOYSA-N
XLogP5.43
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3,4-dipropoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydroisoquinoline;hydrochloride
CID 3052868
1-[[3,4-di(propan-2-yloxy)phenyl]methyl]-6,7-diethoxy-3,4-dihydroisoquinoline
CID 3052866
1-ethyl-6,7-dimethoxy-3,4-dihydroisoquinoline;methanesulfonic acid
CID 71321713
1-[(3,5-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline
CID 134120705
(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methanamine
CID 16637178
6-ethoxy-1-methyl-7-phenylmethoxy-3,4-dihydroisoquinoline;hydrochloride
CID 54599714
5-ethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline
CID 10954648
2-(6,7-diethoxy-3,4-dihydroisoquinolin-1-yl)-2-phenylsulfanylacetonitrile
CID 15587186
1-(2-bromoethyl)-6,7-dimethoxy-3,4-dihydroisoquinoline
CID 91664959
2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)ethanamine;hydrochloride
CID 54611410
5-ethoxy-6-methoxy-2,3-dihydroinden-1-one
CID 14635993
[4-[(7-bromooxy-6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-2-methoxyphenyl] hypobromite
CID 53297789

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-diethoxy-2-ethylphenyl)methyl]-6,7-diethoxy-3,4-dihydroisoquinoline?
The IUPAC name of 1-[(4,5-diethoxy-2-ethylphenyl)methyl]-6,7-diethoxy-3,4-dihydroisoquinoline (CID 175675369) is 1-[(4,5-diethoxy-2-ethylphenyl)methyl]-6,7-diethoxy-3,4-dihydroisoquinoline.
What is the SMILES notation for 1-[(4,5-diethoxy-2-ethylphenyl)methyl]-6,7-diethoxy-3,4-dihydroisoquinoline?
The canonical SMILES for 1-[(4,5-diethoxy-2-ethylphenyl)methyl]-6,7-diethoxy-3,4-dihydroisoquinoline is CCOc1cc(CC)c(CC2=NCCc3cc(OCC)c(OCC)cc32)cc1OCC.
What is the InChIKey of 1-[(4,5-diethoxy-2-ethylphenyl)methyl]-6,7-diethoxy-3,4-dihydroisoquinoline?
The InChIKey is KVXKJTZSUJBTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO4/c1-6-18-14-23(28-7-2)25(30-9-4)16-20(18)13-22-21-17-26(31-10-5)24(29-8-3)15-19(21)11-12-27-22/h14-17H,6-13H2,1-5H3.
What are the key properties of 1-[(4,5-diethoxy-2-ethylphenyl)methyl]-6,7-diethoxy-3,4-dihydroisoquinoline?
1-[(4,5-diethoxy-2-ethylphenyl)methyl]-6,7-diethoxy-3,4-dihydroisoquinoline has a molecular weight of 425.57 g/mol, XLogP of 5.43, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-diethoxy-2-ethylphenyl)methyl]-6,7-diethoxy-3,4-dihydroisoquinoline is sourced from PubChem (CID 175675369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).