N-benzyl-2-[6,7-dimethoxy-1-[(4-methoxy-3-pyrimidin-2-yloxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide

C32H34N4O5 — CID 22742698

IUPACN-benzyl-2-[6,7-dimethoxy-1-[(4-methoxy-3-pyrimidin-2-yloxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
SMILESCOc1cc2c(cc1OC)C(Cc1ccc(OC)c(Oc3ncccn3)c1)N(CC(=O)NCc1ccccc1)CC2
InChIInChI=1S/C32H34N4O5/c1-38-27-11-10-23(17-30(27)41-32-33-13-7-14-34-32)16-26-25-19-29(40-3)28(39-2)18-24(25)12-15-36(26)21-31(37)35-20-22-8-5-4-6-9-22/h4-11,13-14,17-19,26H,12,15-16,20-21H2,1-3H3,(H,35,37)
InChIKeyCEUYUUKQQOETJF-UHFFFAOYSA-N
MW554.65 g/mol
LogP4.75
Rot. Bonds11

About N-benzyl-2-[6,7-dimethoxy-1-[(4-methoxy-3-pyrimidin-2-yloxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide

N-benzyl-2-[6,7-dimethoxy-1-[(4-methoxy-3-pyrimidin-2-yloxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (PubChem CID 22742698) has the molecular formula C32H34N4O5 and a molecular weight of 554.65 g/mol. Its IUPAC name is N-benzyl-2-[6,7-dimethoxy-1-[(4-methoxy-3-pyrimidin-2-yloxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[6,7-dimethoxy-1-[(4-methoxy-3-pyrimidin-2-yloxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
PubChem CID22742698
Molecular FormulaC32H34N4O5
Molecular Weight554.65 g/mol
Exact Mass554.25
IUPAC NameN-benzyl-2-[6,7-dimethoxy-1-[(4-methoxy-3-pyrimidin-2-yloxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
SMILESCOc1cc2c(cc1OC)C(Cc1ccc(OC)c(Oc3ncccn3)c1)N(CC(=O)NCc1ccccc1)CC2
InChIInChI=1S/C32H34N4O5/c1-38-27-11-10-23(17-30(27)41-32-33-13-7-14-34-32)16-26-25-19-29(40-3)28(39-2)18-24(25)12-15-36(26)21-31(37)35-20-22-8-5-4-6-9-22/h4-11,13-14,17-19,26H,12,15-16,20-21H2,1-3H3,(H,35,37)
InChIKeyCEUYUUKQQOETJF-UHFFFAOYSA-N
XLogP4.75
TPSA95.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.65
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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-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-[6-(cyclopropylmethoxy)-1-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 22742685
N-benzyl-2-[6,7-dimethoxy-1-[(3-methoxy-4-propoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 22742707
N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6-(3-fluoropropoxy)-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 22742619
N-benzyl-2-[7-butan-2-yloxy-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 22742780
N-benzyl-2-[6,7-dimethoxy-1-[(4-methoxy-4-pyrimidin-2-yloxycyclohexa-1,5-dien-1-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 139968421
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]-7-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 122184258
2-[6,7-dimethoxy-1-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(3-methylphenyl)methyl]acetamide
CID 22742689
2-[6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(naphthalen-1-ylmethyl)acetamide
CID 22742684

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[6,7-dimethoxy-1-[(4-methoxy-3-pyrimidin-2-yloxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The IUPAC name of N-benzyl-2-[6,7-dimethoxy-1-[(4-methoxy-3-pyrimidin-2-yloxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (CID 22742698) is N-benzyl-2-[6,7-dimethoxy-1-[(4-methoxy-3-pyrimidin-2-yloxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[6,7-dimethoxy-1-[(4-methoxy-3-pyrimidin-2-yloxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The canonical SMILES for N-benzyl-2-[6,7-dimethoxy-1-[(4-methoxy-3-pyrimidin-2-yloxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is COc1cc2c(cc1OC)C(Cc1ccc(OC)c(Oc3ncccn3)c1)N(CC(=O)NCc1ccccc1)CC2.
What is the InChIKey of N-benzyl-2-[6,7-dimethoxy-1-[(4-methoxy-3-pyrimidin-2-yloxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The InChIKey is CEUYUUKQQOETJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O5/c1-38-27-11-10-23(17-30(27)41-32-33-13-7-14-34-32)16-26-25-19-29(40-3)28(39-2)18-24(25)12-15-36(26)21-31(37)35-20-22-8-5-4-6-9-22/h4-11,13-14,17-19,26H,12,15-16,20-21H2,1-3H3,(H,35,37).
What are the key properties of N-benzyl-2-[6,7-dimethoxy-1-[(4-methoxy-3-pyrimidin-2-yloxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
N-benzyl-2-[6,7-dimethoxy-1-[(4-methoxy-3-pyrimidin-2-yloxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide has a molecular weight of 554.65 g/mol, XLogP of 4.75, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[6,7-dimethoxy-1-[(4-methoxy-3-pyrimidin-2-yloxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is sourced from PubChem (CID 22742698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).