1-[3-[[4-(2-methoxyethylamino)cyclohexanecarbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate;molecular hydrogen

C23H34N4O2S — CID 142563000

IUPAC1-[3-[[4-(2-methoxyethylamino)cyclohexanecarbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate;molecular hydrogen
SMILES[H]/N=C(\C)SC(=C)c1ccc2cnc(NC(=O)C3CCC(NCCOC)CC3)cc2c1.[H][H].[H][H]
InChIInChI=1S/C23H30N4O2S.2H2/c1-15(30-16(2)24)18-4-5-19-14-26-22(13-20(19)12-18)27-23(28)17-6-8-21(9-7-17)25-10-11-29-3;;/h4-5,12-14,17,21,24-25H,1,6-11H2,2-3H3,(H,26,27,28);2*1H/b24-16+;;
InChIKeyLKPYBQJRHDQUQZ-OAITZSNASA-N
MW430.62 g/mol
LogP5.16
Rot. Bonds8

About 1-[3-[[4-(2-methoxyethylamino)cyclohexanecarbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate;molecular hydrogen

1-[3-[[4-(2-methoxyethylamino)cyclohexanecarbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate;molecular hydrogen (PubChem CID 142563000) has the molecular formula C23H34N4O2S and a molecular weight of 430.62 g/mol. Its IUPAC name is 1-[3-[[4-(2-methoxyethylamino)cyclohexanecarbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate;molecular hydrogen.

Molecular Properties

Compound Name1-[3-[[4-(2-methoxyethylamino)cyclohexanecarbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate;molecular hydrogen
PubChem CID142563000
Molecular FormulaC23H34N4O2S
Molecular Weight430.62 g/mol
Exact Mass430.24
IUPAC Name1-[3-[[4-(2-methoxyethylamino)cyclohexanecarbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate;molecular hydrogen
SMILES[H]/N=C(\C)SC(=C)c1ccc2cnc(NC(=O)C3CCC(NCCOC)CC3)cc2c1.[H][H].[H][H]
InChIInChI=1S/C23H30N4O2S.2H2/c1-15(30-16(2)24)18-4-5-19-14-26-22(13-20(19)12-18)27-23(28)17-6-8-21(9-7-17)25-10-11-29-3;;/h4-5,12-14,17,21,24-25H,1,6-11H2,2-3H3,(H,26,27,28);2*1H/b24-16+;;
InChIKeyLKPYBQJRHDQUQZ-OAITZSNASA-N
XLogP5.16
TPSA87.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.62
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[3-[[4-(2-methoxyethylamino)cyclohexanecarbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate;molecular hydrogen with MolForge

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Related Compounds

1-[3-[[4-(2-fluoroethylamino)piperidine-1-carbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate;molecular hydrogen
CID 142562777
1-[3-[[4-(4-methylpiperazin-1-yl)cyclohexanecarbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate
CID 142562931
4-(2-methoxyethylamino)-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide
CID 138559234
4-(2-methoxyethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide
CID 138559201
4-(2-methoxyethylamino)-N-[3-(1-methylpyrazol-4-yl)-1,7-naphthyridin-6-yl]cyclohexane-1-carboxamide
CID 138591450
6-(1-prop-1-en-2-ylsulfanylethenyl)-N-[1-[4-(3,3,3-trifluoropropylamino)piperidin-1-yl]ethenyl]isoquinolin-3-amine
CID 142562972
4-(2-fluoroethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide
CID 138559228
N-[6-(2-methoxyethylamino)-3-pyridinyl]cyclopropanecarboxamide
CID 113010317
1-[3-[3-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-pyridinyl]propylamino]isoquinolin-6-yl]ethenyl ethanimidothioate;molecular hydrogen
CID 145392249
[3-[(4-fluorobenzoyl)amino]isoquinolin-6-yl]methyl ethanimidothioate
CID 166786941
N-[6-(piperidin-4-ylmethyl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 71220844
N-(7-hydroxyisoquinolin-3-yl)cyclopropanecarboxamide
CID 67975011

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(2-methoxyethylamino)cyclohexanecarbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate;molecular hydrogen?
The IUPAC name of 1-[3-[[4-(2-methoxyethylamino)cyclohexanecarbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate;molecular hydrogen (CID 142563000) is 1-[3-[[4-(2-methoxyethylamino)cyclohexanecarbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate;molecular hydrogen.
What is the SMILES notation for 1-[3-[[4-(2-methoxyethylamino)cyclohexanecarbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate;molecular hydrogen?
The canonical SMILES for 1-[3-[[4-(2-methoxyethylamino)cyclohexanecarbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate;molecular hydrogen is [H]/N=C(\C)SC(=C)c1ccc2cnc(NC(=O)C3CCC(NCCOC)CC3)cc2c1.[H][H].[H][H].
What is the InChIKey of 1-[3-[[4-(2-methoxyethylamino)cyclohexanecarbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate;molecular hydrogen?
The InChIKey is LKPYBQJRHDQUQZ-OAITZSNASA-N. The full InChI is InChI=1S/C23H30N4O2S.2H2/c1-15(30-16(2)24)18-4-5-19-14-26-22(13-20(19)12-18)27-23(28)17-6-8-21(9-7-17)25-10-11-29-3;;/h4-5,12-14,17,21,24-25H,1,6-11H2,2-3H3,(H,26,27,28);2*1H/b24-16+;;.
What are the key properties of 1-[3-[[4-(2-methoxyethylamino)cyclohexanecarbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate;molecular hydrogen?
1-[3-[[4-(2-methoxyethylamino)cyclohexanecarbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate;molecular hydrogen has a molecular weight of 430.62 g/mol, XLogP of 5.16, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-(2-methoxyethylamino)cyclohexanecarbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate;molecular hydrogen is sourced from PubChem (CID 142563000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).