methyl 6-[4-[(6-methoxycarbonylpyridine-2-carbonyl)amino]butylcarbamoyl]pyridine-2-carboxylate;hydrate

C20H24N4O7 — CID 139199661

IUPACmethyl 6-[4-[(6-methoxycarbonylpyridine-2-carbonyl)amino]butylcarbamoyl]pyridine-2-carboxylate;hydrate
SMILESCOC(=O)c1cccc(C(=O)NCCCCNC(=O)c2cccc(C(=O)OC)n2)n1.O
InChIInChI=1S/C20H22N4O6.H2O/c1-29-19(27)15-9-5-7-13(23-15)17(25)21-11-3-4-12-22-18(26)14-8-6-10-16(24-14)20(28)30-2;/h5-10H,3-4,11-12H2,1-2H3,(H,21,25)(H,22,26);1H2
InChIKeySYPPSHFQOYHFIO-UHFFFAOYSA-N
MW432.43 g/mol
LogP0.17
Rot. Bonds9

About methyl 6-[4-[(6-methoxycarbonylpyridine-2-carbonyl)amino]butylcarbamoyl]pyridine-2-carboxylate;hydrate

methyl 6-[4-[(6-methoxycarbonylpyridine-2-carbonyl)amino]butylcarbamoyl]pyridine-2-carboxylate;hydrate (PubChem CID 139199661) has the molecular formula C20H24N4O7 and a molecular weight of 432.43 g/mol. Its IUPAC name is methyl 6-[4-[(6-methoxycarbonylpyridine-2-carbonyl)amino]butylcarbamoyl]pyridine-2-carboxylate;hydrate.

Molecular Properties

Compound Namemethyl 6-[4-[(6-methoxycarbonylpyridine-2-carbonyl)amino]butylcarbamoyl]pyridine-2-carboxylate;hydrate
PubChem CID139199661
Molecular FormulaC20H24N4O7
Molecular Weight432.43 g/mol
Exact Mass432.16
IUPAC Namemethyl 6-[4-[(6-methoxycarbonylpyridine-2-carbonyl)amino]butylcarbamoyl]pyridine-2-carboxylate;hydrate
SMILESCOC(=O)c1cccc(C(=O)NCCCCNC(=O)c2cccc(C(=O)OC)n2)n1.O
InChIInChI=1S/C20H22N4O6.H2O/c1-29-19(27)15-9-5-7-13(23-15)17(25)21-11-3-4-12-22-18(26)14-8-6-10-16(24-14)20(28)30-2;/h5-10H,3-4,11-12H2,1-2H3,(H,21,25)(H,22,26);1H2
InChIKeySYPPSHFQOYHFIO-UHFFFAOYSA-N
XLogP0.17
TPSA168.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 50.17
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

Dimethyl pyridine-2,6-carboxylate
CID 79549
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
Dipentyl pyridine-2,6-dicarboxylate
CID 1725701
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

Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-[(6-methoxycarbonylpyridine-2-carbonyl)amino]butylcarbamoyl]pyridine-2-carboxylate;hydrate?
The IUPAC name of methyl 6-[4-[(6-methoxycarbonylpyridine-2-carbonyl)amino]butylcarbamoyl]pyridine-2-carboxylate;hydrate (CID 139199661) is methyl 6-[4-[(6-methoxycarbonylpyridine-2-carbonyl)amino]butylcarbamoyl]pyridine-2-carboxylate;hydrate.
What is the SMILES notation for methyl 6-[4-[(6-methoxycarbonylpyridine-2-carbonyl)amino]butylcarbamoyl]pyridine-2-carboxylate;hydrate?
The canonical SMILES for methyl 6-[4-[(6-methoxycarbonylpyridine-2-carbonyl)amino]butylcarbamoyl]pyridine-2-carboxylate;hydrate is COC(=O)c1cccc(C(=O)NCCCCNC(=O)c2cccc(C(=O)OC)n2)n1.O.
What is the InChIKey of methyl 6-[4-[(6-methoxycarbonylpyridine-2-carbonyl)amino]butylcarbamoyl]pyridine-2-carboxylate;hydrate?
The InChIKey is SYPPSHFQOYHFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O6.H2O/c1-29-19(27)15-9-5-7-13(23-15)17(25)21-11-3-4-12-22-18(26)14-8-6-10-16(24-14)20(28)30-2;/h5-10H,3-4,11-12H2,1-2H3,(H,21,25)(H,22,26);1H2.
What are the key properties of methyl 6-[4-[(6-methoxycarbonylpyridine-2-carbonyl)amino]butylcarbamoyl]pyridine-2-carboxylate;hydrate?
methyl 6-[4-[(6-methoxycarbonylpyridine-2-carbonyl)amino]butylcarbamoyl]pyridine-2-carboxylate;hydrate has a molecular weight of 432.43 g/mol, XLogP of 0.17, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-[(6-methoxycarbonylpyridine-2-carbonyl)amino]butylcarbamoyl]pyridine-2-carboxylate;hydrate is sourced from PubChem (CID 139199661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).