methyl 6-[2-[(6-methoxycarbonylpyridine-2-carbonyl)amino]ethylcarbamoyl]pyridine-2-carboxylate;tetrahydrate

C18H26N4O10 — CID 139199665

IUPACmethyl 6-[2-[(6-methoxycarbonylpyridine-2-carbonyl)amino]ethylcarbamoyl]pyridine-2-carboxylate;tetrahydrate
SMILESCOC(=O)c1cccc(C(=O)NCCNC(=O)c2cccc(C(=O)OC)n2)n1.O.O.O.O
InChIInChI=1S/C18H18N4O6.4H2O/c1-27-17(25)13-7-3-5-11(21-13)15(23)19-9-10-20-16(24)12-6-4-8-14(22-12)18(26)28-2;;;;/h3-8H,9-10H2,1-2H3,(H,19,23)(H,20,24);4*1H2
InChIKeyPAJLMYVGUWQAEH-UHFFFAOYSA-N
MW458.42 g/mol
LogP-3.09
Rot. Bonds7

About methyl 6-[2-[(6-methoxycarbonylpyridine-2-carbonyl)amino]ethylcarbamoyl]pyridine-2-carboxylate;tetrahydrate

methyl 6-[2-[(6-methoxycarbonylpyridine-2-carbonyl)amino]ethylcarbamoyl]pyridine-2-carboxylate;tetrahydrate (PubChem CID 139199665) has the molecular formula C18H26N4O10 and a molecular weight of 458.42 g/mol. Its IUPAC name is methyl 6-[2-[(6-methoxycarbonylpyridine-2-carbonyl)amino]ethylcarbamoyl]pyridine-2-carboxylate;tetrahydrate.

Molecular Properties

Compound Namemethyl 6-[2-[(6-methoxycarbonylpyridine-2-carbonyl)amino]ethylcarbamoyl]pyridine-2-carboxylate;tetrahydrate
PubChem CID139199665
Molecular FormulaC18H26N4O10
Molecular Weight458.42 g/mol
Exact Mass458.16
IUPAC Namemethyl 6-[2-[(6-methoxycarbonylpyridine-2-carbonyl)amino]ethylcarbamoyl]pyridine-2-carboxylate;tetrahydrate
SMILESCOC(=O)c1cccc(C(=O)NCCNC(=O)c2cccc(C(=O)OC)n2)n1.O.O.O.O
InChIInChI=1S/C18H18N4O6.4H2O/c1-27-17(25)13-7-3-5-11(21-13)15(23)19-9-10-20-16(24)12-6-4-8-14(22-12)18(26)28-2;;;;/h3-8H,9-10H2,1-2H3,(H,19,23)(H,20,24);4*1H2
InChIKeyPAJLMYVGUWQAEH-UHFFFAOYSA-N
XLogP-3.09
TPSA262.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.42
LogP ≤ 5-3.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Methyl 6-[(4-methylphenyl)carbamoyl]pyridine-2-carboxylate
CID 3243117
6-[[2-[(6-Carboxy-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylic acid
CID 58567052
Ethyl 3-[(3-{[2-(ethoxycarbonyl)-3-pyridinyl]amino}-3-oxopropanoyl)amino]-2-pyridinecarboxylate
CID 584972
6-(Methylcarbamoyl)pyridine-2-carboxylic acid
CID 43558273
Isopropyl 6-({[4-(acetylamino)phenyl]amino}carbonyl)pyridine-2-carboxylate
CID 3235826
6,6'-(Azanediylbis(methylene))dipicolinic acid
CID 155126357
Dimethyl 2,2'-Bipyridine-6,6'-dicarboxylate
CID 11477388
Bis[2-[di(propan-2-yl)amino]-2-oxoethyl] pyridine-2,6-dicarboxylate
CID 4022613
Bis[2-(cyclohexylamino)-2-oxoethyl] pyridine-2,6-dicarboxylate
CID 2999823
Bis[2-(3-methylbutan-2-ylamino)-2-oxoethyl] pyridine-2,6-dicarboxylate
CID 3887546
Methyl 6-[(4-fluorophenyl)carbamoyl]pyridine-2-carboxylate
CID 3965403
Bis[2-(cyclopropylamino)-2-oxoethyl] pyridine-2,6-dicarboxylate
CID 5145674

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-[(6-methoxycarbonylpyridine-2-carbonyl)amino]ethylcarbamoyl]pyridine-2-carboxylate;tetrahydrate?
The IUPAC name of methyl 6-[2-[(6-methoxycarbonylpyridine-2-carbonyl)amino]ethylcarbamoyl]pyridine-2-carboxylate;tetrahydrate (CID 139199665) is methyl 6-[2-[(6-methoxycarbonylpyridine-2-carbonyl)amino]ethylcarbamoyl]pyridine-2-carboxylate;tetrahydrate.
What is the SMILES notation for methyl 6-[2-[(6-methoxycarbonylpyridine-2-carbonyl)amino]ethylcarbamoyl]pyridine-2-carboxylate;tetrahydrate?
The canonical SMILES for methyl 6-[2-[(6-methoxycarbonylpyridine-2-carbonyl)amino]ethylcarbamoyl]pyridine-2-carboxylate;tetrahydrate is COC(=O)c1cccc(C(=O)NCCNC(=O)c2cccc(C(=O)OC)n2)n1.O.O.O.O.
What is the InChIKey of methyl 6-[2-[(6-methoxycarbonylpyridine-2-carbonyl)amino]ethylcarbamoyl]pyridine-2-carboxylate;tetrahydrate?
The InChIKey is PAJLMYVGUWQAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O6.4H2O/c1-27-17(25)13-7-3-5-11(21-13)15(23)19-9-10-20-16(24)12-6-4-8-14(22-12)18(26)28-2;;;;/h3-8H,9-10H2,1-2H3,(H,19,23)(H,20,24);4*1H2.
What are the key properties of methyl 6-[2-[(6-methoxycarbonylpyridine-2-carbonyl)amino]ethylcarbamoyl]pyridine-2-carboxylate;tetrahydrate?
methyl 6-[2-[(6-methoxycarbonylpyridine-2-carbonyl)amino]ethylcarbamoyl]pyridine-2-carboxylate;tetrahydrate has a molecular weight of 458.42 g/mol, XLogP of -3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-[(6-methoxycarbonylpyridine-2-carbonyl)amino]ethylcarbamoyl]pyridine-2-carboxylate;tetrahydrate is sourced from PubChem (CID 139199665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).