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

C26H26BrNO5 — CID 4054758

IUPAC(3-bromophenyl)-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCOc1cc2c(cc1OC)C(COc1ccccc1OC)N(C(=O)c1cccc(Br)c1)CC2
InChIInChI=1S/C26H26BrNO5/c1-30-22-9-4-5-10-23(22)33-16-21-20-15-25(32-3)24(31-2)14-17(20)11-12-28(21)26(29)18-7-6-8-19(27)13-18/h4-10,13-15,21H,11-12,16H2,1-3H3
InChIKeyQAZZBBXXMOJCNL-UHFFFAOYSA-N
MW512.40 g/mol
LogP5.29
Rot. Bonds7

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

(3-bromophenyl)-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 4054758) has the molecular formula C26H26BrNO5 and a molecular weight of 512.40 g/mol. Its IUPAC name is (3-bromophenyl)-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name(3-bromophenyl)-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID4054758
Molecular FormulaC26H26BrNO5
Molecular Weight512.40 g/mol
Exact Mass511.10
IUPAC Name(3-bromophenyl)-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCOc1cc2c(cc1OC)C(COc1ccccc1OC)N(C(=O)c1cccc(Br)c1)CC2
InChIInChI=1S/C26H26BrNO5/c1-30-22-9-4-5-10-23(22)33-16-21-20-15-25(32-3)24(31-2)14-17(20)11-12-28(21)26(29)18-7-6-8-19(27)13-18/h4-10,13-15,21H,11-12,16H2,1-3H3
InChIKeyQAZZBBXXMOJCNL-UHFFFAOYSA-N
XLogP5.29
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.40
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of (3-bromophenyl)-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 4054758) is (3-bromophenyl)-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for (3-bromophenyl)-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for (3-bromophenyl)-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is COc1cc2c(cc1OC)C(COc1ccccc1OC)N(C(=O)c1cccc(Br)c1)CC2.
What is the InChIKey of (3-bromophenyl)-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is QAZZBBXXMOJCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrNO5/c1-30-22-9-4-5-10-23(22)33-16-21-20-15-25(32-3)24(31-2)14-17(20)11-12-28(21)26(29)18-7-6-8-19(27)13-18/h4-10,13-15,21H,11-12,16H2,1-3H3.
What are the key properties of (3-bromophenyl)-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
(3-bromophenyl)-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 512.40 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 4054758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).