2-[1-[(3,4-dimethoxyphenyl)methyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide

C29H35N3O5 — CID 73294136

IUPAC2-[1-[(3,4-dimethoxyphenyl)methyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide
SMILESCCOc1cc2c(cc1OC)CCN(CC(=O)NCc1ccccn1)C2Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C29H35N3O5/c1-5-37-28-17-23-21(16-27(28)36-4)11-13-32(19-29(33)31-18-22-8-6-7-12-30-22)24(23)14-20-9-10-25(34-2)26(15-20)35-3/h6-10,12,15-17,24H,5,11,13-14,18-19H2,1-4H3,(H,31,33)
InChIKeyUYPZAVCQQZMAJH-UHFFFAOYSA-N
MW505.62 g/mol
LogP3.96
Rot. Bonds11

About 2-[1-[(3,4-dimethoxyphenyl)methyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide

2-[1-[(3,4-dimethoxyphenyl)methyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 73294136) has the molecular formula C29H35N3O5 and a molecular weight of 505.62 g/mol. Its IUPAC name is 2-[1-[(3,4-dimethoxyphenyl)methyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[1-[(3,4-dimethoxyphenyl)methyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide
PubChem CID73294136
Molecular FormulaC29H35N3O5
Molecular Weight505.62 g/mol
Exact Mass505.26
IUPAC Name2-[1-[(3,4-dimethoxyphenyl)methyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide
SMILESCCOc1cc2c(cc1OC)CCN(CC(=O)NCc1ccccn1)C2Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C29H35N3O5/c1-5-37-28-17-23-21(16-27(28)36-4)11-13-32(19-29(33)31-18-22-8-6-7-12-30-22)24(23)14-20-9-10-25(34-2)26(15-20)35-3/h6-10,12,15-17,24H,5,11,13-14,18-19H2,1-4H3,(H,31,33)
InChIKeyUYPZAVCQQZMAJH-UHFFFAOYSA-N
XLogP3.96
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,4-dimethoxyphenyl)methyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide?
The IUPAC name of 2-[1-[(3,4-dimethoxyphenyl)methyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide (CID 73294136) is 2-[1-[(3,4-dimethoxyphenyl)methyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[1-[(3,4-dimethoxyphenyl)methyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide?
The canonical SMILES for 2-[1-[(3,4-dimethoxyphenyl)methyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide is CCOc1cc2c(cc1OC)CCN(CC(=O)NCc1ccccn1)C2Cc1ccc(OC)c(OC)c1.
What is the InChIKey of 2-[1-[(3,4-dimethoxyphenyl)methyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is UYPZAVCQQZMAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O5/c1-5-37-28-17-23-21(16-27(28)36-4)11-13-32(19-29(33)31-18-22-8-6-7-12-30-22)24(23)14-20-9-10-25(34-2)26(15-20)35-3/h6-10,12,15-17,24H,5,11,13-14,18-19H2,1-4H3,(H,31,33).
What are the key properties of 2-[1-[(3,4-dimethoxyphenyl)methyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide?
2-[1-[(3,4-dimethoxyphenyl)methyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 505.62 g/mol, XLogP of 3.96, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,4-dimethoxyphenyl)methyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 73294136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).