methyl 6-[3-[(6-methoxycarbonylpyridine-2-carbonyl)amino]propylcarbamoyl]pyridine-2-carboxylate;hydrate

C19H22N4O7 — CID 139199663

IUPACmethyl 6-[3-[(6-methoxycarbonylpyridine-2-carbonyl)amino]propylcarbamoyl]pyridine-2-carboxylate;hydrate
SMILESCOC(=O)c1cccc(C(=O)NCCCNC(=O)c2cccc(C(=O)OC)n2)n1.O
InChIInChI=1S/C19H20N4O6.H2O/c1-28-18(26)14-8-3-6-12(22-14)16(24)20-10-5-11-21-17(25)13-7-4-9-15(23-13)19(27)29-2;/h3-4,6-9H,5,10-11H2,1-2H3,(H,20,24)(H,21,25);1H2
InChIKeyCIHKRIPXYBSQSF-UHFFFAOYSA-N
MW418.41 g/mol
LogP-0.22
Rot. Bonds8

About methyl 6-[3-[(6-methoxycarbonylpyridine-2-carbonyl)amino]propylcarbamoyl]pyridine-2-carboxylate;hydrate

methyl 6-[3-[(6-methoxycarbonylpyridine-2-carbonyl)amino]propylcarbamoyl]pyridine-2-carboxylate;hydrate (PubChem CID 139199663) has the molecular formula C19H22N4O7 and a molecular weight of 418.41 g/mol. Its IUPAC name is methyl 6-[3-[(6-methoxycarbonylpyridine-2-carbonyl)amino]propylcarbamoyl]pyridine-2-carboxylate;hydrate.

Molecular Properties

Compound Namemethyl 6-[3-[(6-methoxycarbonylpyridine-2-carbonyl)amino]propylcarbamoyl]pyridine-2-carboxylate;hydrate
PubChem CID139199663
Molecular FormulaC19H22N4O7
Molecular Weight418.41 g/mol
Exact Mass418.15
IUPAC Namemethyl 6-[3-[(6-methoxycarbonylpyridine-2-carbonyl)amino]propylcarbamoyl]pyridine-2-carboxylate;hydrate
SMILESCOC(=O)c1cccc(C(=O)NCCCNC(=O)c2cccc(C(=O)OC)n2)n1.O
InChIInChI=1S/C19H20N4O6.H2O/c1-28-18(26)14-8-3-6-12(22-14)16(24)20-10-5-11-21-17(25)13-7-4-9-15(23-13)19(27)29-2;/h3-4,6-9H,5,10-11H2,1-2H3,(H,20,24)(H,21,25);1H2
InChIKeyCIHKRIPXYBSQSF-UHFFFAOYSA-N
XLogP-0.22
TPSA168.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 5-0.22
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-[3-[(6-methoxycarbonylpyridine-2-carbonyl)amino]propylcarbamoyl]pyridine-2-carboxylate;hydrate?
The IUPAC name of methyl 6-[3-[(6-methoxycarbonylpyridine-2-carbonyl)amino]propylcarbamoyl]pyridine-2-carboxylate;hydrate (CID 139199663) is methyl 6-[3-[(6-methoxycarbonylpyridine-2-carbonyl)amino]propylcarbamoyl]pyridine-2-carboxylate;hydrate.
What is the SMILES notation for methyl 6-[3-[(6-methoxycarbonylpyridine-2-carbonyl)amino]propylcarbamoyl]pyridine-2-carboxylate;hydrate?
The canonical SMILES for methyl 6-[3-[(6-methoxycarbonylpyridine-2-carbonyl)amino]propylcarbamoyl]pyridine-2-carboxylate;hydrate is COC(=O)c1cccc(C(=O)NCCCNC(=O)c2cccc(C(=O)OC)n2)n1.O.
What is the InChIKey of methyl 6-[3-[(6-methoxycarbonylpyridine-2-carbonyl)amino]propylcarbamoyl]pyridine-2-carboxylate;hydrate?
The InChIKey is CIHKRIPXYBSQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O6.H2O/c1-28-18(26)14-8-3-6-12(22-14)16(24)20-10-5-11-21-17(25)13-7-4-9-15(23-13)19(27)29-2;/h3-4,6-9H,5,10-11H2,1-2H3,(H,20,24)(H,21,25);1H2.
What are the key properties of methyl 6-[3-[(6-methoxycarbonylpyridine-2-carbonyl)amino]propylcarbamoyl]pyridine-2-carboxylate;hydrate?
methyl 6-[3-[(6-methoxycarbonylpyridine-2-carbonyl)amino]propylcarbamoyl]pyridine-2-carboxylate;hydrate has a molecular weight of 418.41 g/mol, XLogP of -0.22, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-[(6-methoxycarbonylpyridine-2-carbonyl)amino]propylcarbamoyl]pyridine-2-carboxylate;hydrate is sourced from PubChem (CID 139199663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).