[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

C23H21N5O4 — CID 55562272

IUPAC[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
SMILESCc1ccc(-c2cc(C(=O)OCC(=O)N(CCC#N)CCC#N)c3c(C)noc3n2)cc1
InChIInChI=1S/C23H21N5O4/c1-15-5-7-17(8-6-15)19-13-18(21-16(2)27-32-22(21)26-19)23(30)31-14-20(29)28(11-3-9-24)12-4-10-25/h5-8,13H,3-4,11-12,14H2,1-2H3
InChIKeyIHRLZFVJZPDPRQ-UHFFFAOYSA-N
MW431.45 g/mol
LogP3.32
Rot. Bonds8

About [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 55562272) has the molecular formula C23H21N5O4 and a molecular weight of 431.45 g/mol. Its IUPAC name is [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
PubChem CID55562272
Molecular FormulaC23H21N5O4
Molecular Weight431.45 g/mol
Exact Mass431.16
IUPAC Name[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
SMILESCc1ccc(-c2cc(C(=O)OCC(=O)N(CCC#N)CCC#N)c3c(C)noc3n2)cc1
InChIInChI=1S/C23H21N5O4/c1-15-5-7-17(8-6-15)19-13-18(21-16(2)27-32-22(21)26-19)23(30)31-14-20(29)28(11-3-9-24)12-4-10-25/h5-8,13H,3-4,11-12,14H2,1-2H3
InChIKeyIHRLZFVJZPDPRQ-UHFFFAOYSA-N
XLogP3.32
TPSA133.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate with MolForge

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Related Compounds

[2-(diethylamino)-2-oxoethyl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46681591
[2-[benzyl(ethyl)amino]-2-oxoethyl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46694891
[2-[di(propan-2-yl)amino]-2-oxoethyl] 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46681871
ethyl 6-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 2346898
(2-oxo-2-propan-2-yloxyethyl) 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 35733259
[2-(4-methylanilino)-2-oxoethyl] 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 55485173
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 42446972
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2,3-dimethylbenzoate
CID 30395339
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 43051206
propyl 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46542963
2-hydroxyethyl 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 71943087
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 55539950

Frequently Asked Questions

What is the IUPAC name of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (CID 55562272) is [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is Cc1ccc(-c2cc(C(=O)OCC(=O)N(CCC#N)CCC#N)c3c(C)noc3n2)cc1.
What is the InChIKey of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is IHRLZFVJZPDPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4/c1-15-5-7-17(8-6-15)19-13-18(21-16(2)27-32-22(21)26-19)23(30)31-14-20(29)28(11-3-9-24)12-4-10-25/h5-8,13H,3-4,11-12,14H2,1-2H3.
What are the key properties of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 431.45 g/mol, XLogP of 3.32, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 55562272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).