N-[6-cyano-7-[(2E,4Z,7Z)-7-hydroxyimino-4-methyl-6-methylidenenona-2,4-dien-3-yl]isoquinolin-3-yl]formamide

C22H22N4O2 — CID 171555681

IUPACN-[6-cyano-7-[(2E,4Z,7Z)-7-hydroxyimino-4-methyl-6-methylidenenona-2,4-dien-3-yl]isoquinolin-3-yl]formamide
SMILESC=C(/C=C(C)\C(=C/C)c1cc2cnc(NC=O)cc2cc1C#N)/C(CC)=N\O
InChIInChI=1S/C22H22N4O2/c1-5-19(14(3)7-15(4)21(6-2)26-28)20-9-18-12-24-22(25-13-27)10-16(18)8-17(20)11-23/h5,7-10,12-13,28H,4,6H2,1-3H3,(H,24,25,27)/b14-7-,19-5+,26-21-
InChIKeyGVHOHJASDFDIND-JDCRSWOXSA-N
MW374.44 g/mol
LogP4.82
Rot. Bonds7

About N-[6-cyano-7-[(2E,4Z,7Z)-7-hydroxyimino-4-methyl-6-methylidenenona-2,4-dien-3-yl]isoquinolin-3-yl]formamide

N-[6-cyano-7-[(2E,4Z,7Z)-7-hydroxyimino-4-methyl-6-methylidenenona-2,4-dien-3-yl]isoquinolin-3-yl]formamide (PubChem CID 171555681) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is N-[6-cyano-7-[(2E,4Z,7Z)-7-hydroxyimino-4-methyl-6-methylidenenona-2,4-dien-3-yl]isoquinolin-3-yl]formamide.

Molecular Properties

Compound NameN-[6-cyano-7-[(2E,4Z,7Z)-7-hydroxyimino-4-methyl-6-methylidenenona-2,4-dien-3-yl]isoquinolin-3-yl]formamide
PubChem CID171555681
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC NameN-[6-cyano-7-[(2E,4Z,7Z)-7-hydroxyimino-4-methyl-6-methylidenenona-2,4-dien-3-yl]isoquinolin-3-yl]formamide
SMILESC=C(/C=C(C)\C(=C/C)c1cc2cnc(NC=O)cc2cc1C#N)/C(CC)=N\O
InChIInChI=1S/C22H22N4O2/c1-5-19(14(3)7-15(4)21(6-2)26-28)20-9-18-12-24-22(25-13-27)10-16(18)8-17(20)11-23/h5,7-10,12-13,28H,4,6H2,1-3H3,(H,24,25,27)/b14-7-,19-5+,26-21-
InChIKeyGVHOHJASDFDIND-JDCRSWOXSA-N
XLogP4.82
TPSA98.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(2E,4Z,6Z)-6-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]-4,7-dimethylnona-2,4,6-trien-3-yl]-1-methyl-2-oxo-1,6-naphthyridin-7-yl]formamide
CID 171556367
2,2-difluoro-N-[3-[(2E,4Z,7Z)-7-hydroxyimino-4-methyl-6-methylidenenona-2,4-dien-3-yl]-1,6-naphthyridin-7-yl]cyclopropane-1-carboxamide
CID 171555164
N-[7-[(2E,4Z)-4-methyl-6-methylidenenona-2,4-dien-3-yl]-2,6-naphthyridin-3-yl]formamide
CID 171555060
cyclopropane;N-[7-[(2E,4Z,6Z)-6-(1-hydroxy-2-methylsulfanylethyl)-4-methylnona-2,4,6-trien-3-yl]-2,6-naphthyridin-3-yl]formamide
CID 171556174
N-(6-bromo-7-methylisoquinolin-3-yl)formamide
CID 163277837
N-[7-[(2E,4Z,6Z)-6-(1-hydroxycyclobutyl)-4,7-dimethylnona-2,4,6-trien-3-yl]-2,6-naphthyridin-3-yl]acetamide
CID 171555303
2-fluoro-N-[2-methoxy-3-[(2E,4Z)-4-methyl-6-methylidene-7-oxodeca-2,4-dien-3-yl]-1,6-naphthyridin-7-yl]cyclopropane-1-carboxamide
CID 171555884
N-[5-cyclopropyl-7-[(2E,4Z)-4-methyl-6-methylidene-7-oxodeca-2,4-dien-3-yl]-2,6-naphthyridin-3-yl]cyclopropanecarboxamide
CID 171555854
butane;ethane;1-ethyl-3-[7-[(2E,4Z)-7-hydroxy-4-methyl-6-methylidenenona-2,4-dien-3-yl]-2,6-naphthyridin-3-yl]urea
CID 171556238
N-[7-[(2E,4Z)-7,8-dihydroxy-4-methyl-6-methylidenenona-2,4-dien-3-yl]-2,6-naphthyridin-3-yl]cyclopropanecarboxamide
CID 171555460
1-ethyl-3-[3-[(2E,4Z)-7-hydroxy-4-methyl-6-methylidenenona-2,4-dien-3-yl]-1,6-naphthyridin-7-yl]urea
CID 171555402
N-(5-cyano-2-pyridinyl)formamide
CID 64992105

Frequently Asked Questions

What is the IUPAC name of N-[6-cyano-7-[(2E,4Z,7Z)-7-hydroxyimino-4-methyl-6-methylidenenona-2,4-dien-3-yl]isoquinolin-3-yl]formamide?
The IUPAC name of N-[6-cyano-7-[(2E,4Z,7Z)-7-hydroxyimino-4-methyl-6-methylidenenona-2,4-dien-3-yl]isoquinolin-3-yl]formamide (CID 171555681) is N-[6-cyano-7-[(2E,4Z,7Z)-7-hydroxyimino-4-methyl-6-methylidenenona-2,4-dien-3-yl]isoquinolin-3-yl]formamide.
What is the SMILES notation for N-[6-cyano-7-[(2E,4Z,7Z)-7-hydroxyimino-4-methyl-6-methylidenenona-2,4-dien-3-yl]isoquinolin-3-yl]formamide?
The canonical SMILES for N-[6-cyano-7-[(2E,4Z,7Z)-7-hydroxyimino-4-methyl-6-methylidenenona-2,4-dien-3-yl]isoquinolin-3-yl]formamide is C=C(/C=C(C)\C(=C/C)c1cc2cnc(NC=O)cc2cc1C#N)/C(CC)=N\O.
What is the InChIKey of N-[6-cyano-7-[(2E,4Z,7Z)-7-hydroxyimino-4-methyl-6-methylidenenona-2,4-dien-3-yl]isoquinolin-3-yl]formamide?
The InChIKey is GVHOHJASDFDIND-JDCRSWOXSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-5-19(14(3)7-15(4)21(6-2)26-28)20-9-18-12-24-22(25-13-27)10-16(18)8-17(20)11-23/h5,7-10,12-13,28H,4,6H2,1-3H3,(H,24,25,27)/b14-7-,19-5+,26-21-.
What are the key properties of N-[6-cyano-7-[(2E,4Z,7Z)-7-hydroxyimino-4-methyl-6-methylidenenona-2,4-dien-3-yl]isoquinolin-3-yl]formamide?
N-[6-cyano-7-[(2E,4Z,7Z)-7-hydroxyimino-4-methyl-6-methylidenenona-2,4-dien-3-yl]isoquinolin-3-yl]formamide has a molecular weight of 374.44 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-cyano-7-[(2E,4Z,7Z)-7-hydroxyimino-4-methyl-6-methylidenenona-2,4-dien-3-yl]isoquinolin-3-yl]formamide is sourced from PubChem (CID 171555681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).