6,7-dimethoxy-2-(2-methylpropyl)-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-4-carboxamide

C22H25N3O4 — CID 5322772

IUPAC6,7-dimethoxy-2-(2-methylpropyl)-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-4-carboxamide
SMILESCOc1cc2c(C(=O)NCc3cccnc3)cn(CC(C)C)c(=O)c2cc1OC
InChIInChI=1S/C22H25N3O4/c1-14(2)12-25-13-18(21(26)24-11-15-6-5-7-23-10-15)16-8-19(28-3)20(29-4)9-17(16)22(25)27/h5-10,13-14H,11-12H2,1-4H3,(H,24,26)
InChIKeyQVKSKTUQTYQDSA-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.00
Rot. Bonds7

About 6,7-dimethoxy-2-(2-methylpropyl)-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-4-carboxamide

6,7-dimethoxy-2-(2-methylpropyl)-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-4-carboxamide (PubChem CID 5322772) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is 6,7-dimethoxy-2-(2-methylpropyl)-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-4-carboxamide.

Molecular Properties

Compound Name6,7-dimethoxy-2-(2-methylpropyl)-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-4-carboxamide
PubChem CID5322772
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name6,7-dimethoxy-2-(2-methylpropyl)-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-4-carboxamide
SMILESCOc1cc2c(C(=O)NCc3cccnc3)cn(CC(C)C)c(=O)c2cc1OC
InChIInChI=1S/C22H25N3O4/c1-14(2)12-25-13-18(21(26)24-11-15-6-5-7-23-10-15)16-8-19(28-3)20(29-4)9-17(16)22(25)27/h5-10,13-14H,11-12H2,1-4H3,(H,24,26)
InChIKeyQVKSKTUQTYQDSA-UHFFFAOYSA-N
XLogP3.00
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-ethyl-N-[(4-fluorophenyl)methyl]-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
CID 22422707
2-methoxy-5-(pyridin-3-ylmethylcarbamoyl)benzoyl chloride
CID 71429785
2-(2-methoxy-5-propan-2-ylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 110767628
N-[(3,4-dimethoxyphenyl)methyl]-N'-(pyridin-3-ylmethyl)propanediamide
CID 108947614
1-acetyl-5-methoxy-N-(pyridin-3-ylmethyl)indole-3-carboxamide
CID 113212725
6,7-dimethoxy-N-methyl-N-(3-methylphenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide
CID 5322520
3-(2-methylpropyl)-N-(pyridin-3-ylmethyl)imidazo[4,5-b]pyridine-6-carboxamide
CID 175642857
3-methoxy-4-prop-2-enoxy-N-(pyridin-3-ylmethyl)benzamide
CID 24538483
3,4,5-trimethoxy-N-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]benzamide
CID 2803194
3-methyl-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide
CID 110852100
6,7-dimethoxy-2-(2-methylpropyl)-4-(4-phenylpiperazine-1-carbonyl)isoquinolin-1-one
CID 5322758
2-[2-(2-methoxyphenoxy)propanoylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 6498921

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-(2-methylpropyl)-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-4-carboxamide?
The IUPAC name of 6,7-dimethoxy-2-(2-methylpropyl)-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-4-carboxamide (CID 5322772) is 6,7-dimethoxy-2-(2-methylpropyl)-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-4-carboxamide.
What is the SMILES notation for 6,7-dimethoxy-2-(2-methylpropyl)-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-4-carboxamide?
The canonical SMILES for 6,7-dimethoxy-2-(2-methylpropyl)-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-4-carboxamide is COc1cc2c(C(=O)NCc3cccnc3)cn(CC(C)C)c(=O)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-2-(2-methylpropyl)-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-4-carboxamide?
The InChIKey is QVKSKTUQTYQDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-14(2)12-25-13-18(21(26)24-11-15-6-5-7-23-10-15)16-8-19(28-3)20(29-4)9-17(16)22(25)27/h5-10,13-14H,11-12H2,1-4H3,(H,24,26).
What are the key properties of 6,7-dimethoxy-2-(2-methylpropyl)-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-4-carboxamide?
6,7-dimethoxy-2-(2-methylpropyl)-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-4-carboxamide has a molecular weight of 395.46 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-(2-methylpropyl)-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-4-carboxamide is sourced from PubChem (CID 5322772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).