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

C23H29NO5 — CID 4172114

IUPAC1-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one
SMILESCOc1cc2c(cc1OC)C(COc1ccccc1OC)N(C(=O)C(C)C)CC2
InChIInChI=1S/C23H29NO5/c1-15(2)23(25)24-11-10-16-12-21(27-4)22(28-5)13-17(16)18(24)14-29-20-9-7-6-8-19(20)26-3/h6-9,12-13,15,18H,10-11,14H2,1-5H3
InChIKeyQQVVZXSJFIZMKC-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.87
Rot. Bonds7

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

1-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one (PubChem CID 4172114) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is 1-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one
PubChem CID4172114
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Name1-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one
SMILESCOc1cc2c(cc1OC)C(COc1ccccc1OC)N(C(=O)C(C)C)CC2
InChIInChI=1S/C23H29NO5/c1-15(2)23(25)24-11-10-16-12-21(27-4)22(28-5)13-17(16)18(24)14-29-20-9-7-6-8-19(20)26-3/h6-9,12-13,15,18H,10-11,14H2,1-5H3
InChIKeyQQVVZXSJFIZMKC-UHFFFAOYSA-N
XLogP3.87
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.87
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-methylpropan-1-one?
The IUPAC name of 1-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one (CID 4172114) is 1-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one is COc1cc2c(cc1OC)C(COc1ccccc1OC)N(C(=O)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-methylpropan-1-one?
The InChIKey is QQVVZXSJFIZMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO5/c1-15(2)23(25)24-11-10-16-12-21(27-4)22(28-5)13-17(16)18(24)14-29-20-9-7-6-8-19(20)26-3/h6-9,12-13,15,18H,10-11,14H2,1-5H3.
What are the key properties of 1-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one?
1-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one has a molecular weight of 399.49 g/mol, XLogP of 3.87, 7 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-methylpropan-1-one is sourced from PubChem (CID 4172114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).