1-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one

C24H31NO5 — CID 3287029

IUPAC1-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one
SMILESCOc1cc2c(cc1OC)C(COc1ccccc1OC)N(C(=O)C(C)(C)C)CC2
InChIInChI=1S/C24H31NO5/c1-24(2,3)23(26)25-12-11-16-13-21(28-5)22(29-6)14-17(16)18(25)15-30-20-10-8-7-9-19(20)27-4/h7-10,13-14,18H,11-12,15H2,1-6H3
InChIKeyWWNDHMOPBMQNQB-UHFFFAOYSA-N
MW413.51 g/mol
LogP4.26
Rot. Bonds6

About 1-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one

1-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one (PubChem CID 3287029) has the molecular formula C24H31NO5 and a molecular weight of 413.51 g/mol. Its IUPAC name is 1-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one
PubChem CID3287029
Molecular FormulaC24H31NO5
Molecular Weight413.51 g/mol
Exact Mass413.22
IUPAC Name1-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one
SMILESCOc1cc2c(cc1OC)C(COc1ccccc1OC)N(C(=O)C(C)(C)C)CC2
InChIInChI=1S/C24H31NO5/c1-24(2,3)23(26)25-12-11-16-13-21(28-5)22(29-6)14-17(16)18(25)15-30-20-10-8-7-9-19(20)27-4/h7-10,13-14,18H,11-12,15H2,1-6H3
InChIKeyWWNDHMOPBMQNQB-UHFFFAOYSA-N
XLogP4.26
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one (CID 3287029) is 1-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one is COc1cc2c(cc1OC)C(COc1ccccc1OC)N(C(=O)C(C)(C)C)CC2.
What is the InChIKey of 1-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one?
The InChIKey is WWNDHMOPBMQNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO5/c1-24(2,3)23(26)25-12-11-16-13-21(28-5)22(29-6)14-17(16)18(25)15-30-20-10-8-7-9-19(20)27-4/h7-10,13-14,18H,11-12,15H2,1-6H3.
What are the key properties of 1-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one?
1-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one has a molecular weight of 413.51 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 3287029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).