1-[[3,4-di(propan-2-yloxy)phenyl]methyl]-6,7-diethoxy-3,4-dihydroisoquinoline

C26H35NO4 — CID 3052866

IUPAC1-[[3,4-di(propan-2-yloxy)phenyl]methyl]-6,7-diethoxy-3,4-dihydroisoquinoline
SMILESCCOc1cc2c(cc1OCC)C(Cc1ccc(OC(C)C)c(OC(C)C)c1)=NCC2
InChIInChI=1S/C26H35NO4/c1-7-28-24-15-20-11-12-27-22(21(20)16-25(24)29-8-2)13-19-9-10-23(30-17(3)4)26(14-19)31-18(5)6/h9-10,14-18H,7-8,11-13H2,1-6H3
InChIKeyKVZACDKATRXBPG-UHFFFAOYSA-N
MW425.57 g/mol
LogP5.65
Rot. Bonds10

About 1-[[3,4-di(propan-2-yloxy)phenyl]methyl]-6,7-diethoxy-3,4-dihydroisoquinoline

1-[[3,4-di(propan-2-yloxy)phenyl]methyl]-6,7-diethoxy-3,4-dihydroisoquinoline (PubChem CID 3052866) has the molecular formula C26H35NO4 and a molecular weight of 425.57 g/mol. Its IUPAC name is 1-[[3,4-di(propan-2-yloxy)phenyl]methyl]-6,7-diethoxy-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name1-[[3,4-di(propan-2-yloxy)phenyl]methyl]-6,7-diethoxy-3,4-dihydroisoquinoline
PubChem CID3052866
Molecular FormulaC26H35NO4
Molecular Weight425.57 g/mol
Exact Mass425.26
IUPAC Name1-[[3,4-di(propan-2-yloxy)phenyl]methyl]-6,7-diethoxy-3,4-dihydroisoquinoline
SMILESCCOc1cc2c(cc1OCC)C(Cc1ccc(OC(C)C)c(OC(C)C)c1)=NCC2
InChIInChI=1S/C26H35NO4/c1-7-28-24-15-20-11-12-27-22(21(20)16-25(24)29-8-2)13-19-9-10-23(30-17(3)4)26(14-19)31-18(5)6/h9-10,14-18H,7-8,11-13H2,1-6H3
InChIKeyKVZACDKATRXBPG-UHFFFAOYSA-N
XLogP5.65
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 55.65
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
[4-[(7-bromooxy-6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-2-methoxyphenyl] hypobromite
CID 53297789
6-methoxy-7-propan-2-yloxy-1-(thiophen-2-ylmethyl)-3,4-dihydroisoquinoline
CID 59626596
N-[(3-ethoxy-4-propan-2-yloxyphenyl)methyl]propan-2-amine
CID 43278204
1-[(3,5-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline
CID 134120705
2-[(3-ethoxy-4-propan-2-yloxyphenyl)methyl]cyclohexan-1-one
CID 82185931
1-[(3,4-diethoxyphenyl)methyl]-6,7-di(propan-2-yloxy)-1,2,3,4-tetrahydroisoquinoline;hydrochloride
CID 3052872
1-(3-ethoxy-4-propan-2-yloxyphenyl)butan-2-one
CID 82160972
6-ethoxy-1-methyl-7-phenylmethoxy-3,4-dihydroisoquinoline;hydrochloride
CID 54599714
3-[(3-ethoxy-4-propan-2-yloxyphenyl)methyl]-1-methylpiperidin-4-ol
CID 110538251
1-benzyl-3-[(3-ethoxy-4-propan-2-yloxyphenyl)methyl]piperidin-4-ol
CID 110533457
methyl 3-(3-ethoxy-4-propan-2-yloxyphenyl)propanoate
CID 82186161

Frequently Asked Questions

What is the IUPAC name of 1-[[3,4-di(propan-2-yloxy)phenyl]methyl]-6,7-diethoxy-3,4-dihydroisoquinoline?
The IUPAC name of 1-[[3,4-di(propan-2-yloxy)phenyl]methyl]-6,7-diethoxy-3,4-dihydroisoquinoline (CID 3052866) is 1-[[3,4-di(propan-2-yloxy)phenyl]methyl]-6,7-diethoxy-3,4-dihydroisoquinoline.
What is the SMILES notation for 1-[[3,4-di(propan-2-yloxy)phenyl]methyl]-6,7-diethoxy-3,4-dihydroisoquinoline?
The canonical SMILES for 1-[[3,4-di(propan-2-yloxy)phenyl]methyl]-6,7-diethoxy-3,4-dihydroisoquinoline is CCOc1cc2c(cc1OCC)C(Cc1ccc(OC(C)C)c(OC(C)C)c1)=NCC2.
What is the InChIKey of 1-[[3,4-di(propan-2-yloxy)phenyl]methyl]-6,7-diethoxy-3,4-dihydroisoquinoline?
The InChIKey is KVZACDKATRXBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO4/c1-7-28-24-15-20-11-12-27-22(21(20)16-25(24)29-8-2)13-19-9-10-23(30-17(3)4)26(14-19)31-18(5)6/h9-10,14-18H,7-8,11-13H2,1-6H3.
What are the key properties of 1-[[3,4-di(propan-2-yloxy)phenyl]methyl]-6,7-diethoxy-3,4-dihydroisoquinoline?
1-[[3,4-di(propan-2-yloxy)phenyl]methyl]-6,7-diethoxy-3,4-dihydroisoquinoline has a molecular weight of 425.57 g/mol, XLogP of 5.65, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,4-di(propan-2-yloxy)phenyl]methyl]-6,7-diethoxy-3,4-dihydroisoquinoline is sourced from PubChem (CID 3052866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).