3-cyano-N-ethyl-6-methoxy-4-phenylisoquinoline-1-carboxamide

C20H17N3O2 — CID 68518194

IUPAC3-cyano-N-ethyl-6-methoxy-4-phenylisoquinoline-1-carboxamide
SMILESCCNC(=O)c1nc(C#N)c(-c2ccccc2)c2cc(OC)ccc12
InChIInChI=1S/C20H17N3O2/c1-3-22-20(24)19-15-10-9-14(25-2)11-16(15)18(17(12-21)23-19)13-7-5-4-6-8-13/h4-11H,3H2,1-2H3,(H,22,24)
InChIKeySDYRTPWURHPNTN-UHFFFAOYSA-N
MW331.38 g/mol
LogP3.53
Rot. Bonds4

About 3-cyano-N-ethyl-6-methoxy-4-phenylisoquinoline-1-carboxamide

3-cyano-N-ethyl-6-methoxy-4-phenylisoquinoline-1-carboxamide (PubChem CID 68518194) has the molecular formula C20H17N3O2 and a molecular weight of 331.38 g/mol. Its IUPAC name is 3-cyano-N-ethyl-6-methoxy-4-phenylisoquinoline-1-carboxamide.

Molecular Properties

Compound Name3-cyano-N-ethyl-6-methoxy-4-phenylisoquinoline-1-carboxamide
PubChem CID68518194
Molecular FormulaC20H17N3O2
Molecular Weight331.38 g/mol
Exact Mass331.13
IUPAC Name3-cyano-N-ethyl-6-methoxy-4-phenylisoquinoline-1-carboxamide
SMILESCCNC(=O)c1nc(C#N)c(-c2ccccc2)c2cc(OC)ccc12
InChIInChI=1S/C20H17N3O2/c1-3-22-20(24)19-15-10-9-14(25-2)11-16(15)18(17(12-21)23-19)13-7-5-4-6-8-13/h4-11H,3H2,1-2H3,(H,22,24)
InChIKeySDYRTPWURHPNTN-UHFFFAOYSA-N
XLogP3.53
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyano-N-[2-(dimethylamino)-2-oxoethyl]-6-methoxy-4-phenylisoquinoline-1-carboxamide
CID 68520882
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
methyl 2-(3-cyano-6-methoxy-4-pyridin-3-ylisoquinolin-1-yl)oxyacetate
CID 58767464
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
4-ethyl-6-methoxy-2,3-diphenylquinoline
CID 22395291
2-amino-3-(1-cyano-4-hydroxy-6-methoxyisoquinolin-3-yl)-3-oxopropanoic acid
CID 68749024
1-cyano-4-hydroxy-7-(4-methoxyphenoxy)-N-methylisoquinoline-3-carboxamide
CID 122680875
2-(3-hydroxypropyl)-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile
CID 143024278
[2-(3-cyano-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl)-1-(diethylamino)ethyl] 2,2,2-trifluoroacetate
CID 67012957

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-ethyl-6-methoxy-4-phenylisoquinoline-1-carboxamide?
The IUPAC name of 3-cyano-N-ethyl-6-methoxy-4-phenylisoquinoline-1-carboxamide (CID 68518194) is 3-cyano-N-ethyl-6-methoxy-4-phenylisoquinoline-1-carboxamide.
What is the SMILES notation for 3-cyano-N-ethyl-6-methoxy-4-phenylisoquinoline-1-carboxamide?
The canonical SMILES for 3-cyano-N-ethyl-6-methoxy-4-phenylisoquinoline-1-carboxamide is CCNC(=O)c1nc(C#N)c(-c2ccccc2)c2cc(OC)ccc12.
What is the InChIKey of 3-cyano-N-ethyl-6-methoxy-4-phenylisoquinoline-1-carboxamide?
The InChIKey is SDYRTPWURHPNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2/c1-3-22-20(24)19-15-10-9-14(25-2)11-16(15)18(17(12-21)23-19)13-7-5-4-6-8-13/h4-11H,3H2,1-2H3,(H,22,24).
What are the key properties of 3-cyano-N-ethyl-6-methoxy-4-phenylisoquinoline-1-carboxamide?
3-cyano-N-ethyl-6-methoxy-4-phenylisoquinoline-1-carboxamide has a molecular weight of 331.38 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-ethyl-6-methoxy-4-phenylisoquinoline-1-carboxamide is sourced from PubChem (CID 68518194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).