2-[(2-methoxyphenyl)methyl]-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide

C22H20N4O3 — CID 71704032

IUPAC2-[(2-methoxyphenyl)methyl]-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide
SMILESCOc1ccccc1Cn1cc(C(=O)Nc2cnn(C)c2)c2ccccc2c1=O
InChIInChI=1S/C22H20N4O3/c1-25-13-16(11-23-25)24-21(27)19-14-26(12-15-7-3-6-10-20(15)29-2)22(28)18-9-5-4-8-17(18)19/h3-11,13-14H,12H2,1-2H3,(H,24,27)
InChIKeyDBPDKCJFPNPQLS-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.04
Rot. Bonds5

About 2-[(2-methoxyphenyl)methyl]-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide

2-[(2-methoxyphenyl)methyl]-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide (PubChem CID 71704032) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is 2-[(2-methoxyphenyl)methyl]-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-[(2-methoxyphenyl)methyl]-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide
PubChem CID71704032
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name2-[(2-methoxyphenyl)methyl]-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide
SMILESCOc1ccccc1Cn1cc(C(=O)Nc2cnn(C)c2)c2ccccc2c1=O
InChIInChI=1S/C22H20N4O3/c1-25-13-16(11-23-25)24-21(27)19-14-26(12-15-7-3-6-10-20(15)29-2)22(28)18-9-5-4-8-17(18)19/h3-11,13-14H,12H2,1-2H3,(H,24,27)
InChIKeyDBPDKCJFPNPQLS-UHFFFAOYSA-N
XLogP3.04
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2-methoxyphenyl)methyl]-1-oxo-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)isoquinoline-4-carboxamide
CID 91639662
N-[1-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]pyrazol-4-yl]benzamide
CID 126462403
1-(2-methoxyphenyl)-4-methyl-N-(1-methylpyrazol-4-yl)-2-oxopyridine-3-carboxamide
CID 172658075
5-(2-methoxyphenoxy)-N-(1-methylpyrazol-4-yl)furan-2-carboxamide
CID 75537738
N-(1-methylpyrazol-4-yl)-3-(4-oxoquinazolin-3-yl)propanamide
CID 32606845
3-(3-acetylindol-1-yl)-N-(1-methylpyrazol-4-yl)propanamide
CID 56762237
3-methoxy-N-[4-[(2-methoxyphenyl)methylcarbamoyl]phenyl]-1-methylpyrazole-4-carboxamide
CID 121079815
4-bromo-3,5-dimethoxy-N-(1-methylpyrazol-4-yl)benzamide
CID 32606056
methyl 2-[[4-[(5-chloro-2-methoxybenzoyl)amino]pyrazol-1-yl]methyl]benzoate
CID 19402411
N-(1-methylpyrazol-4-yl)-4-oxo-3H-phthalazine-1-carboxamide
CID 43429946
N-(1,3-benzodioxol-5-yl)-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide
CID 71753689
4-ethoxy-5-methoxy-N-(1-methylpyrazol-4-yl)-2-nitrobenzamide
CID 31920662

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxyphenyl)methyl]-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of 2-[(2-methoxyphenyl)methyl]-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide (CID 71704032) is 2-[(2-methoxyphenyl)methyl]-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for 2-[(2-methoxyphenyl)methyl]-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for 2-[(2-methoxyphenyl)methyl]-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide is COc1ccccc1Cn1cc(C(=O)Nc2cnn(C)c2)c2ccccc2c1=O.
What is the InChIKey of 2-[(2-methoxyphenyl)methyl]-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide?
The InChIKey is DBPDKCJFPNPQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-25-13-16(11-23-25)24-21(27)19-14-26(12-15-7-3-6-10-20(15)29-2)22(28)18-9-5-4-8-17(18)19/h3-11,13-14H,12H2,1-2H3,(H,24,27).
What are the key properties of 2-[(2-methoxyphenyl)methyl]-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide?
2-[(2-methoxyphenyl)methyl]-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide has a molecular weight of 388.43 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxyphenyl)methyl]-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 71704032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).