2-[1-[(3,4-dimethoxyphenyl)methyl]-8-methoxy-5-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide

C30H37N3O5 — CID 22742529

IUPAC2-[1-[(3,4-dimethoxyphenyl)methyl]-8-methoxy-5-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide
SMILESCOc1ccc(CC2c3c(OC)ccc(OC(C)C)c3CCN2CC(=O)NCc2ccccn2)cc1OC
InChIInChI=1S/C30H37N3O5/c1-20(2)38-25-11-12-27(36-4)30-23(25)13-15-33(19-29(34)32-18-22-8-6-7-14-31-22)24(30)16-21-9-10-26(35-3)28(17-21)37-5/h6-12,14,17,20,24H,13,15-16,18-19H2,1-5H3,(H,32,34)
InChIKeyLDSGDXCQFIJWMN-UHFFFAOYSA-N
MW519.64 g/mol
LogP4.35
Rot. Bonds11

About 2-[1-[(3,4-dimethoxyphenyl)methyl]-8-methoxy-5-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide

2-[1-[(3,4-dimethoxyphenyl)methyl]-8-methoxy-5-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 22742529) has the molecular formula C30H37N3O5 and a molecular weight of 519.64 g/mol. Its IUPAC name is 2-[1-[(3,4-dimethoxyphenyl)methyl]-8-methoxy-5-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[1-[(3,4-dimethoxyphenyl)methyl]-8-methoxy-5-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide
PubChem CID22742529
Molecular FormulaC30H37N3O5
Molecular Weight519.64 g/mol
Exact Mass519.27
IUPAC Name2-[1-[(3,4-dimethoxyphenyl)methyl]-8-methoxy-5-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide
SMILESCOc1ccc(CC2c3c(OC)ccc(OC(C)C)c3CCN2CC(=O)NCc2ccccn2)cc1OC
InChIInChI=1S/C30H37N3O5/c1-20(2)38-25-11-12-27(36-4)30-23(25)13-15-33(19-29(34)32-18-22-8-6-7-14-31-22)24(30)16-21-9-10-26(35-3)28(17-21)37-5/h6-12,14,17,20,24H,13,15-16,18-19H2,1-5H3,(H,32,34)
InChIKeyLDSGDXCQFIJWMN-UHFFFAOYSA-N
XLogP4.35
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.64
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[1-[(3,4-dimethoxyphenyl)methyl]-8-methoxy-5-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide with MolForge

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Related Compounds

2-[1-[(3,4-dimethoxyphenyl)methyl]-5-methoxy-8-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 10118789
2-[8-(2,2-difluoroethoxy)-1-[(3,4-dimethoxyphenyl)methyl]-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 10230645
2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-7-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 73294134
N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-7-(pyridin-2-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 73292715
N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-7-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 122184258
N-benzyl-2-[6,7-dimethoxy-1-[(4-methoxy-3-pyrimidin-2-yloxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 22742698
1,2-diethylbenzene;2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 174576504
2-[1-[(3,4-dimethoxyphenyl)methyl]-5,6,7-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(naphthalen-1-ylmethyl)acetamide
CID 22742845
N-benzyl-2-[7-butan-2-yloxy-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 22742780
2-[(2R)-2-(2-methoxyphenyl)pyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 92612141
4-(3,4-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)butanamide
CID 110410541
N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 10185596

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,4-dimethoxyphenyl)methyl]-8-methoxy-5-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide?
The IUPAC name of 2-[1-[(3,4-dimethoxyphenyl)methyl]-8-methoxy-5-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide (CID 22742529) is 2-[1-[(3,4-dimethoxyphenyl)methyl]-8-methoxy-5-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[1-[(3,4-dimethoxyphenyl)methyl]-8-methoxy-5-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide?
The canonical SMILES for 2-[1-[(3,4-dimethoxyphenyl)methyl]-8-methoxy-5-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide is COc1ccc(CC2c3c(OC)ccc(OC(C)C)c3CCN2CC(=O)NCc2ccccn2)cc1OC.
What is the InChIKey of 2-[1-[(3,4-dimethoxyphenyl)methyl]-8-methoxy-5-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is LDSGDXCQFIJWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O5/c1-20(2)38-25-11-12-27(36-4)30-23(25)13-15-33(19-29(34)32-18-22-8-6-7-14-31-22)24(30)16-21-9-10-26(35-3)28(17-21)37-5/h6-12,14,17,20,24H,13,15-16,18-19H2,1-5H3,(H,32,34).
What are the key properties of 2-[1-[(3,4-dimethoxyphenyl)methyl]-8-methoxy-5-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide?
2-[1-[(3,4-dimethoxyphenyl)methyl]-8-methoxy-5-propan-2-yloxy-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, 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]-8-methoxy-5-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 22742529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).