methyl 3-but-1-en-2-yl-2-[1-(isoquinoline-3-carbonylamino)ethylideneamino]-5-pyridin-4-ylbenzoate

C29H26N4O3 — CID 143293872

IUPACmethyl 3-but-1-en-2-yl-2-[1-(isoquinoline-3-carbonylamino)ethylideneamino]-5-pyridin-4-ylbenzoate
SMILESC=C(CC)c1cc(-c2ccncc2)cc(C(=O)OC)c1/N=C(\C)NC(=O)c1cc2ccccc2cn1
InChIInChI=1S/C29H26N4O3/c1-5-18(2)24-14-23(20-10-12-30-13-11-20)15-25(29(35)36-4)27(24)32-19(3)33-28(34)26-16-21-8-6-7-9-22(21)17-31-26/h6-17H,2,5H2,1,3-4H3,(H,32,33,34)
InChIKeyLPOHDWZKUODXDU-UHFFFAOYSA-N
MW478.55 g/mol
LogP5.99
Rot. Bonds6

About methyl 3-but-1-en-2-yl-2-[1-(isoquinoline-3-carbonylamino)ethylideneamino]-5-pyridin-4-ylbenzoate

methyl 3-but-1-en-2-yl-2-[1-(isoquinoline-3-carbonylamino)ethylideneamino]-5-pyridin-4-ylbenzoate (PubChem CID 143293872) has the molecular formula C29H26N4O3 and a molecular weight of 478.55 g/mol. Its IUPAC name is methyl 3-but-1-en-2-yl-2-[1-(isoquinoline-3-carbonylamino)ethylideneamino]-5-pyridin-4-ylbenzoate.

Molecular Properties

Compound Namemethyl 3-but-1-en-2-yl-2-[1-(isoquinoline-3-carbonylamino)ethylideneamino]-5-pyridin-4-ylbenzoate
PubChem CID143293872
Molecular FormulaC29H26N4O3
Molecular Weight478.55 g/mol
Exact Mass478.20
IUPAC Namemethyl 3-but-1-en-2-yl-2-[1-(isoquinoline-3-carbonylamino)ethylideneamino]-5-pyridin-4-ylbenzoate
SMILESC=C(CC)c1cc(-c2ccncc2)cc(C(=O)OC)c1/N=C(\C)NC(=O)c1cc2ccccc2cn1
InChIInChI=1S/C29H26N4O3/c1-5-18(2)24-14-23(20-10-12-30-13-11-20)15-25(29(35)36-4)27(24)32-19(3)33-28(34)26-16-21-8-6-7-9-22(21)17-31-26/h6-17H,2,5H2,1,3-4H3,(H,32,33,34)
InChIKeyLPOHDWZKUODXDU-UHFFFAOYSA-N
XLogP5.99
TPSA93.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-but-1-en-2-yl-2-[1-(isoquinoline-3-carbonylamino)ethylideneamino]-5-pyridin-4-ylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

ethane;methyl isoquinoline-3-carboxylate
CID 123724655
N-[4-(ethylcarbamoyl)-6-pyridin-4-yl-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58026451
N-(2-methylpropyl)isoquinoline-3-carboxamide
CID 110848375
N-(3-methoxyphenyl)isoquinoline-3-carboxamide
CID 110859992
methyl 5-[2-(isoquinoline-3-carbonyl)hydrazinyl]-5-oxopentanoate
CID 71546135
propyl isoquinoline-3-carboxylate
CID 162715167
methyl 4-pyridin-4-ylpyridine-2-carboxylate
CID 46317488
methyl 2-methoxy-3-[(2-methoxy-3-methoxycarbonyl-5-pyridin-4-ylphenyl)methyl]-5-pyridin-4-ylbenzoate
CID 25231209
N-[[4-(hydroxycarbamoyl)phenyl]methyl]isoquinoline-3-carboxamide
CID 10308600
methyl 1-benzyl-2-(isoquinoline-3-carbonylamino)benzimidazole-4-carboxylate
CID 58724432
N-(2,5-dimethoxyphenyl)isoquinoline-3-carboxamide
CID 110860541
methyl 2-[(2-pyridin-4-yl-4-pyridinyl)methylcarbamoyl]benzoate
CID 121165433

Frequently Asked Questions

What is the IUPAC name of methyl 3-but-1-en-2-yl-2-[1-(isoquinoline-3-carbonylamino)ethylideneamino]-5-pyridin-4-ylbenzoate?
The IUPAC name of methyl 3-but-1-en-2-yl-2-[1-(isoquinoline-3-carbonylamino)ethylideneamino]-5-pyridin-4-ylbenzoate (CID 143293872) is methyl 3-but-1-en-2-yl-2-[1-(isoquinoline-3-carbonylamino)ethylideneamino]-5-pyridin-4-ylbenzoate.
What is the SMILES notation for methyl 3-but-1-en-2-yl-2-[1-(isoquinoline-3-carbonylamino)ethylideneamino]-5-pyridin-4-ylbenzoate?
The canonical SMILES for methyl 3-but-1-en-2-yl-2-[1-(isoquinoline-3-carbonylamino)ethylideneamino]-5-pyridin-4-ylbenzoate is C=C(CC)c1cc(-c2ccncc2)cc(C(=O)OC)c1/N=C(\C)NC(=O)c1cc2ccccc2cn1.
What is the InChIKey of methyl 3-but-1-en-2-yl-2-[1-(isoquinoline-3-carbonylamino)ethylideneamino]-5-pyridin-4-ylbenzoate?
The InChIKey is LPOHDWZKUODXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O3/c1-5-18(2)24-14-23(20-10-12-30-13-11-20)15-25(29(35)36-4)27(24)32-19(3)33-28(34)26-16-21-8-6-7-9-22(21)17-31-26/h6-17H,2,5H2,1,3-4H3,(H,32,33,34).
What are the key properties of methyl 3-but-1-en-2-yl-2-[1-(isoquinoline-3-carbonylamino)ethylideneamino]-5-pyridin-4-ylbenzoate?
methyl 3-but-1-en-2-yl-2-[1-(isoquinoline-3-carbonylamino)ethylideneamino]-5-pyridin-4-ylbenzoate has a molecular weight of 478.55 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-but-1-en-2-yl-2-[1-(isoquinoline-3-carbonylamino)ethylideneamino]-5-pyridin-4-ylbenzoate is sourced from PubChem (CID 143293872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).