2-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methoxy-4-oxo-1-pyridinyl]-N-(4-phenylbutan-2-yl)acetamide

C28H33N3O3 — CID 71703582

IUPAC2-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methoxy-4-oxo-1-pyridinyl]-N-(4-phenylbutan-2-yl)acetamide
SMILESCOc1cn(CC(=O)NC(C)CCc2ccccc2)c(CN2CCc3ccccc3C2)cc1=O
InChIInChI=1S/C28H33N3O3/c1-21(12-13-22-8-4-3-5-9-22)29-28(33)20-31-19-27(34-2)26(32)16-25(31)18-30-15-14-23-10-6-7-11-24(23)17-30/h3-11,16,19,21H,12-15,17-18,20H2,1-2H3,(H,29,33)
InChIKeyRGJIGOKSWDCYHE-UHFFFAOYSA-N
MW459.59 g/mol
LogP3.55
Rot. Bonds9

About 2-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methoxy-4-oxo-1-pyridinyl]-N-(4-phenylbutan-2-yl)acetamide

2-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methoxy-4-oxo-1-pyridinyl]-N-(4-phenylbutan-2-yl)acetamide (PubChem CID 71703582) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methoxy-4-oxo-1-pyridinyl]-N-(4-phenylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methoxy-4-oxo-1-pyridinyl]-N-(4-phenylbutan-2-yl)acetamide
PubChem CID71703582
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC Name2-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methoxy-4-oxo-1-pyridinyl]-N-(4-phenylbutan-2-yl)acetamide
SMILESCOc1cn(CC(=O)NC(C)CCc2ccccc2)c(CN2CCc3ccccc3C2)cc1=O
InChIInChI=1S/C28H33N3O3/c1-21(12-13-22-8-4-3-5-9-22)29-28(33)20-31-19-27(34-2)26(32)16-25(31)18-30-15-14-23-10-6-7-11-24(23)17-30/h3-11,16,19,21H,12-15,17-18,20H2,1-2H3,(H,29,33)
InChIKeyRGJIGOKSWDCYHE-UHFFFAOYSA-N
XLogP3.55
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methoxy-4-oxo-1-pyridinyl]-N-(4-phenylbutan-2-yl)acetamide?
The IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methoxy-4-oxo-1-pyridinyl]-N-(4-phenylbutan-2-yl)acetamide (CID 71703582) is 2-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methoxy-4-oxo-1-pyridinyl]-N-(4-phenylbutan-2-yl)acetamide.
What is the SMILES notation for 2-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methoxy-4-oxo-1-pyridinyl]-N-(4-phenylbutan-2-yl)acetamide?
The canonical SMILES for 2-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methoxy-4-oxo-1-pyridinyl]-N-(4-phenylbutan-2-yl)acetamide is COc1cn(CC(=O)NC(C)CCc2ccccc2)c(CN2CCc3ccccc3C2)cc1=O.
What is the InChIKey of 2-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methoxy-4-oxo-1-pyridinyl]-N-(4-phenylbutan-2-yl)acetamide?
The InChIKey is RGJIGOKSWDCYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-21(12-13-22-8-4-3-5-9-22)29-28(33)20-31-19-27(34-2)26(32)16-25(31)18-30-15-14-23-10-6-7-11-24(23)17-30/h3-11,16,19,21H,12-15,17-18,20H2,1-2H3,(H,29,33).
What are the key properties of 2-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methoxy-4-oxo-1-pyridinyl]-N-(4-phenylbutan-2-yl)acetamide?
2-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methoxy-4-oxo-1-pyridinyl]-N-(4-phenylbutan-2-yl)acetamide has a molecular weight of 459.59 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-methoxy-4-oxo-1-pyridinyl]-N-(4-phenylbutan-2-yl)acetamide is sourced from PubChem (CID 71703582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).