methyl 3-amino-5-[(E)-2-(3-amino-4-methoxycarbonylphenyl)ethenyl]pyridine-2-carboxylate

C17H17N3O4 — CID 176914411

IUPACmethyl 3-amino-5-[(E)-2-(3-amino-4-methoxycarbonylphenyl)ethenyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(/C=C/c2cnc(C(=O)OC)c(N)c2)cc1N
InChIInChI=1S/C17H17N3O4/c1-23-16(21)12-6-5-10(7-13(12)18)3-4-11-8-14(19)15(20-9-11)17(22)24-2/h3-9H,18-19H2,1-2H3/b4-3+
InChIKeyBYYUHYSBZVDRJT-ONEGZZNKSA-N
MW327.34 g/mol
LogP1.99
Rot. Bonds4

About methyl 3-amino-5-[(E)-2-(3-amino-4-methoxycarbonylphenyl)ethenyl]pyridine-2-carboxylate

methyl 3-amino-5-[(E)-2-(3-amino-4-methoxycarbonylphenyl)ethenyl]pyridine-2-carboxylate (PubChem CID 176914411) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is methyl 3-amino-5-[(E)-2-(3-amino-4-methoxycarbonylphenyl)ethenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-[(E)-2-(3-amino-4-methoxycarbonylphenyl)ethenyl]pyridine-2-carboxylate
PubChem CID176914411
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Namemethyl 3-amino-5-[(E)-2-(3-amino-4-methoxycarbonylphenyl)ethenyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(/C=C/c2cnc(C(=O)OC)c(N)c2)cc1N
InChIInChI=1S/C17H17N3O4/c1-23-16(21)12-6-5-10(7-13(12)18)3-4-11-8-14(19)15(20-9-11)17(22)24-2/h3-9H,18-19H2,1-2H3/b4-3+
InChIKeyBYYUHYSBZVDRJT-ONEGZZNKSA-N
XLogP1.99
TPSA117.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(3-amino-4-methoxycarbonylphenyl)prop-2-enoic acid
CID 169460854
methyl 4-(3-acetamidoprop-1-enyl)-2-aminobenzoate
CID 169466105
methyl 2-amino-5-(2-phenylethenyl)benzoate
CID 70119663
methyl 3-amino-5-(5-amino-2-fluoro-4-methoxycarbonylphenyl)pyridine-2-carboxylate
CID 154951895
methyl 2-amino-4-(hydroxymethyl)benzoate
CID 602338
methyl 3-amino-5-methylsulfonylpyridine-2-carboxylate
CID 163377018
methyl 2-amino-4-(2-methoxyethoxy)benzoate
CID 166066284
methyl 2-amino-4-(fluoromethyl)benzoate
CID 59164407
methyl 2-amino-4-tert-butylbenzoate
CID 45089764
methyl 3-amino-6-[2-(5-amino-6-methoxycarbonyl-3-pyridinyl)ethynyl]pyridine-2-carboxylate
CID 176914400
methyl 2-amino-4-propanoylbenzoate
CID 134648502
dimethyl 4-[2-(3,4-dihydroxyphenyl)ethenyl]benzene-1,2-dicarboxylate
CID 68979192

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-[(E)-2-(3-amino-4-methoxycarbonylphenyl)ethenyl]pyridine-2-carboxylate?
The IUPAC name of methyl 3-amino-5-[(E)-2-(3-amino-4-methoxycarbonylphenyl)ethenyl]pyridine-2-carboxylate (CID 176914411) is methyl 3-amino-5-[(E)-2-(3-amino-4-methoxycarbonylphenyl)ethenyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-amino-5-[(E)-2-(3-amino-4-methoxycarbonylphenyl)ethenyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-amino-5-[(E)-2-(3-amino-4-methoxycarbonylphenyl)ethenyl]pyridine-2-carboxylate is COC(=O)c1ccc(/C=C/c2cnc(C(=O)OC)c(N)c2)cc1N.
What is the InChIKey of methyl 3-amino-5-[(E)-2-(3-amino-4-methoxycarbonylphenyl)ethenyl]pyridine-2-carboxylate?
The InChIKey is BYYUHYSBZVDRJT-ONEGZZNKSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-23-16(21)12-6-5-10(7-13(12)18)3-4-11-8-14(19)15(20-9-11)17(22)24-2/h3-9H,18-19H2,1-2H3/b4-3+.
What are the key properties of methyl 3-amino-5-[(E)-2-(3-amino-4-methoxycarbonylphenyl)ethenyl]pyridine-2-carboxylate?
methyl 3-amino-5-[(E)-2-(3-amino-4-methoxycarbonylphenyl)ethenyl]pyridine-2-carboxylate has a molecular weight of 327.34 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-[(E)-2-(3-amino-4-methoxycarbonylphenyl)ethenyl]pyridine-2-carboxylate is sourced from PubChem (CID 176914411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).