3-cyano-N-[2-(dimethylamino)-2-oxoethyl]-6-methoxy-4-phenylisoquinoline-1-carboxamide

C22H20N4O3 — CID 68520882

IUPAC3-cyano-N-[2-(dimethylamino)-2-oxoethyl]-6-methoxy-4-phenylisoquinoline-1-carboxamide
SMILESCOc1ccc2c(C(=O)NCC(=O)N(C)C)nc(C#N)c(-c3ccccc3)c2c1
InChIInChI=1S/C22H20N4O3/c1-26(2)19(27)13-24-22(28)21-16-10-9-15(29-3)11-17(16)20(18(12-23)25-21)14-7-5-4-6-8-14/h4-11H,13H2,1-3H3,(H,24,28)
InChIKeyZEFCMNFXFJQGEY-UHFFFAOYSA-N
MW388.43 g/mol
LogP2.60
Rot. Bonds5

About 3-cyano-N-[2-(dimethylamino)-2-oxoethyl]-6-methoxy-4-phenylisoquinoline-1-carboxamide

3-cyano-N-[2-(dimethylamino)-2-oxoethyl]-6-methoxy-4-phenylisoquinoline-1-carboxamide (PubChem CID 68520882) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is 3-cyano-N-[2-(dimethylamino)-2-oxoethyl]-6-methoxy-4-phenylisoquinoline-1-carboxamide.

Molecular Properties

Compound Name3-cyano-N-[2-(dimethylamino)-2-oxoethyl]-6-methoxy-4-phenylisoquinoline-1-carboxamide
PubChem CID68520882
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name3-cyano-N-[2-(dimethylamino)-2-oxoethyl]-6-methoxy-4-phenylisoquinoline-1-carboxamide
SMILESCOc1ccc2c(C(=O)NCC(=O)N(C)C)nc(C#N)c(-c3ccccc3)c2c1
InChIInChI=1S/C22H20N4O3/c1-26(2)19(27)13-24-22(28)21-16-10-9-15(29-3)11-17(16)20(18(12-23)25-21)14-7-5-4-6-8-14/h4-11H,13H2,1-3H3,(H,24,28)
InChIKeyZEFCMNFXFJQGEY-UHFFFAOYSA-N
XLogP2.60
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-cyano-N-ethyl-6-methoxy-4-phenylisoquinoline-1-carboxamide
CID 68518194
3-cyano-6-methoxy-N-(2-morpholin-4-ylethyl)-4-phenylisoquinoline-1-carboxamide
CID 68519679
1-(2,3-dihydroxypropylamino)-6-methoxy-4-phenylisoquinoline-3-carbonitrile
CID 11198873
2-[[4-(3-chlorophenyl)-3-cyano-6-methoxyquinolin-2-yl]amino]-N,N-dimethylacetamide
CID 68659691
methyl 2-(3-cyano-6-methoxy-4-pyridin-3-ylisoquinolin-1-yl)oxyacetate
CID 58767464
N-[2-(dimethylamino)-2-oxoethyl]-2,4-dimethoxybenzamide
CID 9480532
1-cyano-4-hydroxy-6-methoxyisoquinoline-3-carboxamide
CID 141385106
1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6-methoxy-4-phenylisoquinoline-3-carbonitrile
CID 11223023
1-(1,3-dihydroxypropan-2-ylamino)-4-(3-fluorophenyl)-6-methoxyisoquinoline-3-carbonitrile
CID 11440023
2-[(7-butoxy-1-cyano-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid
CID 24780838
1-cyano-4-hydroxy-7-(4-methoxyphenoxy)-N-methylisoquinoline-3-carboxamide
CID 122680875
2-[[1-cyano-4-hydroxy-6-(2,4,6-trimethylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
CID 24780414

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[2-(dimethylamino)-2-oxoethyl]-6-methoxy-4-phenylisoquinoline-1-carboxamide?
The IUPAC name of 3-cyano-N-[2-(dimethylamino)-2-oxoethyl]-6-methoxy-4-phenylisoquinoline-1-carboxamide (CID 68520882) is 3-cyano-N-[2-(dimethylamino)-2-oxoethyl]-6-methoxy-4-phenylisoquinoline-1-carboxamide.
What is the SMILES notation for 3-cyano-N-[2-(dimethylamino)-2-oxoethyl]-6-methoxy-4-phenylisoquinoline-1-carboxamide?
The canonical SMILES for 3-cyano-N-[2-(dimethylamino)-2-oxoethyl]-6-methoxy-4-phenylisoquinoline-1-carboxamide is COc1ccc2c(C(=O)NCC(=O)N(C)C)nc(C#N)c(-c3ccccc3)c2c1.
What is the InChIKey of 3-cyano-N-[2-(dimethylamino)-2-oxoethyl]-6-methoxy-4-phenylisoquinoline-1-carboxamide?
The InChIKey is ZEFCMNFXFJQGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-26(2)19(27)13-24-22(28)21-16-10-9-15(29-3)11-17(16)20(18(12-23)25-21)14-7-5-4-6-8-14/h4-11H,13H2,1-3H3,(H,24,28).
What are the key properties of 3-cyano-N-[2-(dimethylamino)-2-oxoethyl]-6-methoxy-4-phenylisoquinoline-1-carboxamide?
3-cyano-N-[2-(dimethylamino)-2-oxoethyl]-6-methoxy-4-phenylisoquinoline-1-carboxamide has a molecular weight of 388.43 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[2-(dimethylamino)-2-oxoethyl]-6-methoxy-4-phenylisoquinoline-1-carboxamide is sourced from PubChem (CID 68520882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).