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

C34H37N3O5 — CID 73292874

IUPACN-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-7-(pyridin-3-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
SMILESCOc1ccc(CC2c3cc(OCc4cccnc4)c(OC)cc3CCN2CC(=O)NCc2ccccc2)cc1OC
InChIInChI=1S/C34H37N3O5/c1-39-30-12-11-25(17-31(30)40-2)16-29-28-19-33(42-23-26-10-7-14-35-20-26)32(41-3)18-27(28)13-15-37(29)22-34(38)36-21-24-8-5-4-6-9-24/h4-12,14,17-20,29H,13,15-16,21-23H2,1-3H3,(H,36,38)
InChIKeyYQVBQOURWPGYFP-UHFFFAOYSA-N
MW567.69 g/mol
LogP5.14
Rot. Bonds12

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

N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-7-(pyridin-3-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (PubChem CID 73292874) has the molecular formula C34H37N3O5 and a molecular weight of 567.69 g/mol. Its IUPAC name is N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-7-(pyridin-3-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-7-(pyridin-3-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
PubChem CID73292874
Molecular FormulaC34H37N3O5
Molecular Weight567.69 g/mol
Exact Mass567.27
IUPAC NameN-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-7-(pyridin-3-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
SMILESCOc1ccc(CC2c3cc(OCc4cccnc4)c(OC)cc3CCN2CC(=O)NCc2ccccc2)cc1OC
InChIInChI=1S/C34H37N3O5/c1-39-30-12-11-25(17-31(30)40-2)16-29-28-19-33(42-23-26-10-7-14-35-20-26)32(41-3)18-27(28)13-15-37(29)22-34(38)36-21-24-8-5-4-6-9-24/h4-12,14,17-20,29H,13,15-16,21-23H2,1-3H3,(H,36,38)
InChIKeyYQVBQOURWPGYFP-UHFFFAOYSA-N
XLogP5.14
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.69
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-7-(pyridin-3-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The IUPAC name of N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-7-(pyridin-3-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (CID 73292874) is N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-7-(pyridin-3-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-7-(pyridin-3-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The canonical SMILES for N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-7-(pyridin-3-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is COc1ccc(CC2c3cc(OCc4cccnc4)c(OC)cc3CCN2CC(=O)NCc2ccccc2)cc1OC.
What is the InChIKey of N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-7-(pyridin-3-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The InChIKey is YQVBQOURWPGYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O5/c1-39-30-12-11-25(17-31(30)40-2)16-29-28-19-33(42-23-26-10-7-14-35-20-26)32(41-3)18-27(28)13-15-37(29)22-34(38)36-21-24-8-5-4-6-9-24/h4-12,14,17-20,29H,13,15-16,21-23H2,1-3H3,(H,36,38).
What are the key properties of N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-7-(pyridin-3-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-7-(pyridin-3-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide has a molecular weight of 567.69 g/mol, XLogP of 5.14, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-7-(pyridin-3-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is sourced from PubChem (CID 73292874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).