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

C29H33F2N3O5 — CID 10230645

IUPAC2-[8-(2,2-difluoroethoxy)-1-[(3,4-dimethoxyphenyl)methyl]-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide
SMILESCOc1ccc(CC2c3c(OCC(F)F)ccc(OC)c3CCN2CC(=O)NCc2ccccn2)cc1OC
InChIInChI=1S/C29H33F2N3O5/c1-36-23-9-10-25(39-18-27(30)31)29-21(23)11-13-34(17-28(35)33-16-20-6-4-5-12-32-20)22(29)14-19-7-8-24(37-2)26(15-19)38-3/h4-10,12,15,22,27H,11,13-14,16-18H2,1-3H3,(H,33,35)
InChIKeyIXIVCTNVUGDCGG-UHFFFAOYSA-N
MW541.60 g/mol
LogP4.21
Rot. Bonds12

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

2-[8-(2,2-difluoroethoxy)-1-[(3,4-dimethoxyphenyl)methyl]-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 10230645) has the molecular formula C29H33F2N3O5 and a molecular weight of 541.60 g/mol. Its IUPAC name is 2-[8-(2,2-difluoroethoxy)-1-[(3,4-dimethoxyphenyl)methyl]-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[8-(2,2-difluoroethoxy)-1-[(3,4-dimethoxyphenyl)methyl]-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide
PubChem CID10230645
Molecular FormulaC29H33F2N3O5
Molecular Weight541.60 g/mol
Exact Mass541.24
IUPAC Name2-[8-(2,2-difluoroethoxy)-1-[(3,4-dimethoxyphenyl)methyl]-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide
SMILESCOc1ccc(CC2c3c(OCC(F)F)ccc(OC)c3CCN2CC(=O)NCc2ccccn2)cc1OC
InChIInChI=1S/C29H33F2N3O5/c1-36-23-9-10-25(39-18-27(30)31)29-21(23)11-13-34(17-28(35)33-16-20-6-4-5-12-32-20)22(29)14-19-7-8-24(37-2)26(15-19)38-3/h4-10,12,15,22,27H,11,13-14,16-18H2,1-3H3,(H,33,35)
InChIKeyIXIVCTNVUGDCGG-UHFFFAOYSA-N
XLogP4.21
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.60
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[8-(2,2-difluoroethoxy)-1-[(3,4-dimethoxyphenyl)methyl]-5-methoxy-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-[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
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-[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
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
N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 22742754
N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6-(3-fluoropropoxy)-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 22742619

Frequently Asked Questions

What is the IUPAC name of 2-[8-(2,2-difluoroethoxy)-1-[(3,4-dimethoxyphenyl)methyl]-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide?
The IUPAC name of 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) is 2-[8-(2,2-difluoroethoxy)-1-[(3,4-dimethoxyphenyl)methyl]-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[8-(2,2-difluoroethoxy)-1-[(3,4-dimethoxyphenyl)methyl]-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide?
The canonical SMILES for 2-[8-(2,2-difluoroethoxy)-1-[(3,4-dimethoxyphenyl)methyl]-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide is COc1ccc(CC2c3c(OCC(F)F)ccc(OC)c3CCN2CC(=O)NCc2ccccn2)cc1OC.
What is the InChIKey of 2-[8-(2,2-difluoroethoxy)-1-[(3,4-dimethoxyphenyl)methyl]-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is IXIVCTNVUGDCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N3O5/c1-36-23-9-10-25(39-18-27(30)31)29-21(23)11-13-34(17-28(35)33-16-20-6-4-5-12-32-20)22(29)14-19-7-8-24(37-2)26(15-19)38-3/h4-10,12,15,22,27H,11,13-14,16-18H2,1-3H3,(H,33,35).
What are the key properties of 2-[8-(2,2-difluoroethoxy)-1-[(3,4-dimethoxyphenyl)methyl]-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide?
2-[8-(2,2-difluoroethoxy)-1-[(3,4-dimethoxyphenyl)methyl]-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 541.60 g/mol, XLogP of 4.21, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(2,2-difluoroethoxy)-1-[(3,4-dimethoxyphenyl)methyl]-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 10230645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).