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

C30H37N3O5 — CID 73294132

IUPAC2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-7-propoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide
SMILESCCCOc1cc2c(cc1OC)CCN(CC(=O)NCc1ccccn1)C2Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C30H37N3O5/c1-5-14-38-29-18-24-22(17-28(29)37-4)11-13-33(20-30(34)32-19-23-8-6-7-12-31-23)25(24)15-21-9-10-26(35-2)27(16-21)36-3/h6-10,12,16-18,25H,5,11,13-15,19-20H2,1-4H3,(H,32,34)
InChIKeyIRZAQVHXVVMRFY-UHFFFAOYSA-N
MW519.64 g/mol
LogP4.35
Rot. Bonds12

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

2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-7-propoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 73294132) has the molecular formula C30H37N3O5 and a molecular weight of 519.64 g/mol. Its IUPAC name is 2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-7-propoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-7-propoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide
PubChem CID73294132
Molecular FormulaC30H37N3O5
Molecular Weight519.64 g/mol
Exact Mass519.27
IUPAC Name2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-7-propoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide
SMILESCCCOc1cc2c(cc1OC)CCN(CC(=O)NCc1ccccn1)C2Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C30H37N3O5/c1-5-14-38-29-18-24-22(17-28(29)37-4)11-13-33(20-30(34)32-19-23-8-6-7-12-31-23)25(24)15-21-9-10-26(35-2)27(16-21)36-3/h6-10,12,16-18,25H,5,11,13-15,19-20H2,1-4H3,(H,32,34)
InChIKeyIRZAQVHXVVMRFY-UHFFFAOYSA-N
XLogP4.35
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.64
LogP ≤ 54.35
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]-6-methoxy-7-propoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide?
The IUPAC name of 2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-7-propoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide (CID 73294132) is 2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-7-propoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-7-propoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide?
The canonical SMILES for 2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-7-propoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide is CCCOc1cc2c(cc1OC)CCN(CC(=O)NCc1ccccn1)C2Cc1ccc(OC)c(OC)c1.
What is the InChIKey of 2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-7-propoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is IRZAQVHXVVMRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O5/c1-5-14-38-29-18-24-22(17-28(29)37-4)11-13-33(20-30(34)32-19-23-8-6-7-12-31-23)25(24)15-21-9-10-26(35-2)27(16-21)36-3/h6-10,12,16-18,25H,5,11,13-15,19-20H2,1-4H3,(H,32,34).
What are the key properties of 2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-7-propoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide?
2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-7-propoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 519.64 g/mol, XLogP of 4.35, 12 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]-6-methoxy-7-propoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 73294132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).