1-[3-[3-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-pyridinyl]propylamino]isoquinolin-6-yl]ethenyl ethanimidothioate;molecular hydrogen

C27H33N5S — CID 145392249

IUPAC1-[3-[3-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-pyridinyl]propylamino]isoquinolin-6-yl]ethenyl ethanimidothioate;molecular hydrogen
SMILES[H]/N=C(\C)SC(=C)c1ccc2cnc(NCCCc3ccnc(C4=CCN(C)CC4)c3)cc2c1.[H][H]
InChIInChI=1S/C27H31N5S.H2/c1-19(33-20(2)28)23-6-7-24-18-31-27(17-25(24)16-23)30-11-4-5-21-8-12-29-26(15-21)22-9-13-32(3)14-10-22;/h6-9,12,15-18,28H,1,4-5,10-11,13-14H2,2-3H3,(H,30,31);1H/b28-20+;
InChIKeyMPLJOGCJQCHNAX-UTGUOAKPSA-N
MW459.66 g/mol
LogP6.34
Rot. Bonds8

About 1-[3-[3-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-pyridinyl]propylamino]isoquinolin-6-yl]ethenyl ethanimidothioate;molecular hydrogen

1-[3-[3-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-pyridinyl]propylamino]isoquinolin-6-yl]ethenyl ethanimidothioate;molecular hydrogen (PubChem CID 145392249) has the molecular formula C27H33N5S and a molecular weight of 459.66 g/mol. Its IUPAC name is 1-[3-[3-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-pyridinyl]propylamino]isoquinolin-6-yl]ethenyl ethanimidothioate;molecular hydrogen.

Molecular Properties

Compound Name1-[3-[3-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-pyridinyl]propylamino]isoquinolin-6-yl]ethenyl ethanimidothioate;molecular hydrogen
PubChem CID145392249
Molecular FormulaC27H33N5S
Molecular Weight459.66 g/mol
Exact Mass459.25
IUPAC Name1-[3-[3-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-pyridinyl]propylamino]isoquinolin-6-yl]ethenyl ethanimidothioate;molecular hydrogen
SMILES[H]/N=C(\C)SC(=C)c1ccc2cnc(NCCCc3ccnc(C4=CCN(C)CC4)c3)cc2c1.[H][H]
InChIInChI=1S/C27H31N5S.H2/c1-19(33-20(2)28)23-6-7-24-18-31-27(17-25(24)16-23)30-11-4-5-21-8-12-29-26(15-21)22-9-13-32(3)14-10-22;/h6-9,12,15-18,28H,1,4-5,10-11,13-14H2,2-3H3,(H,30,31);1H/b28-20+;
InChIKeyMPLJOGCJQCHNAX-UTGUOAKPSA-N
XLogP6.34
TPSA64.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.66
LogP ≤ 56.34
H-Bond Donors ≤ 52
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'}

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Related Compounds

1-[3-[[4-(2-fluoroethylamino)piperidine-1-carbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate;molecular hydrogen
CID 142562777
6-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]-N-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]propyl]isoquinolin-3-amine
CID 145392354
1-[3-[[4-(2-methoxyethylamino)cyclohexanecarbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate;molecular hydrogen
CID 142563000
N',N'-dimethyl-N-[4-[1-[[6-(1-prop-1-en-2-ylsulfanylethenyl)isoquinolin-3-yl]amino]ethenyl]-2-pyridinyl]ethane-1,2-diamine;ethane
CID 145392832
2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-N-[3-(1,3-oxazol-5-yl)-1,7-naphthyridin-6-yl]pyridine-4-carboxamide
CID 138591463
2-[3-[6-(tert-butylamino)pyrazin-2-yl]-1,7-naphthyridin-6-yl]-1-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-pyridinyl]ethanone
CID 159037627
carbamimidoyl 3-[[2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]isoquinoline-6-carboximidothioate
CID 155617577
2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-N-[7-(1,3-oxazol-5-yl)quinazolin-2-yl]pyridine-4-carboxamide
CID 138588787
ethanimidoyl 3-[[2-(2,7-diazaspiro[3.5]nonan-7-yl)pyridine-4-carbonyl]amino]isoquinoline-6-carboximidothioate
CID 166787357
6-(1-prop-1-en-2-ylsulfanylethenyl)-N-[1-[4-(3,3,3-trifluoropropylamino)piperidin-1-yl]ethenyl]isoquinolin-3-amine
CID 142562972
2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-N-[6-(1,3-thiazol-5-yl)cinnolin-3-yl]pyridine-4-carboxamide
CID 138589499
[3-[(4-fluorobenzoyl)amino]isoquinolin-6-yl]methyl ethanimidothioate
CID 166786941

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-pyridinyl]propylamino]isoquinolin-6-yl]ethenyl ethanimidothioate;molecular hydrogen?
The IUPAC name of 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) is 1-[3-[3-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-pyridinyl]propylamino]isoquinolin-6-yl]ethenyl ethanimidothioate;molecular hydrogen.
What is the SMILES notation for 1-[3-[3-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-pyridinyl]propylamino]isoquinolin-6-yl]ethenyl ethanimidothioate;molecular hydrogen?
The canonical SMILES for 1-[3-[3-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-pyridinyl]propylamino]isoquinolin-6-yl]ethenyl ethanimidothioate;molecular hydrogen is [H]/N=C(\C)SC(=C)c1ccc2cnc(NCCCc3ccnc(C4=CCN(C)CC4)c3)cc2c1.[H][H].
What is the InChIKey of 1-[3-[3-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-pyridinyl]propylamino]isoquinolin-6-yl]ethenyl ethanimidothioate;molecular hydrogen?
The InChIKey is MPLJOGCJQCHNAX-UTGUOAKPSA-N. The full InChI is InChI=1S/C27H31N5S.H2/c1-19(33-20(2)28)23-6-7-24-18-31-27(17-25(24)16-23)30-11-4-5-21-8-12-29-26(15-21)22-9-13-32(3)14-10-22;/h6-9,12,15-18,28H,1,4-5,10-11,13-14H2,2-3H3,(H,30,31);1H/b28-20+;.
What are the key properties of 1-[3-[3-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-pyridinyl]propylamino]isoquinolin-6-yl]ethenyl ethanimidothioate;molecular hydrogen?
1-[3-[3-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-pyridinyl]propylamino]isoquinolin-6-yl]ethenyl ethanimidothioate;molecular hydrogen has a molecular weight of 459.66 g/mol, XLogP of 6.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-pyridinyl]propylamino]isoquinolin-6-yl]ethenyl ethanimidothioate;molecular hydrogen is sourced from PubChem (CID 145392249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).