methyl 5-[[4-[[4-[bis(2-cyanoethyl)amino]phenyl]methyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate

C25H29N5O4 — CID 74224101

IUPACmethyl 5-[[4-[[4-[bis(2-cyanoethyl)amino]phenyl]methyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(OCC2CN(Cc3ccc(N(CCC#N)CCC#N)cc3)CCO2)c1
InChIInChI=1S/C25H29N5O4/c1-32-25(31)21-14-23(16-28-15-21)34-19-24-18-29(12-13-33-24)17-20-4-6-22(7-5-20)30(10-2-8-26)11-3-9-27/h4-7,14-16,24H,2-3,10-13,17-19H2,1H3
InChIKeyLYOUKXNMYBHGTF-UHFFFAOYSA-N
MW463.54 g/mol
LogP2.78
Rot. Bonds11

About methyl 5-[[4-[[4-[bis(2-cyanoethyl)amino]phenyl]methyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate

methyl 5-[[4-[[4-[bis(2-cyanoethyl)amino]phenyl]methyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate (PubChem CID 74224101) has the molecular formula C25H29N5O4 and a molecular weight of 463.54 g/mol. Its IUPAC name is methyl 5-[[4-[[4-[bis(2-cyanoethyl)amino]phenyl]methyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-[[4-[bis(2-cyanoethyl)amino]phenyl]methyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate
PubChem CID74224101
Molecular FormulaC25H29N5O4
Molecular Weight463.54 g/mol
Exact Mass463.22
IUPAC Namemethyl 5-[[4-[[4-[bis(2-cyanoethyl)amino]phenyl]methyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(OCC2CN(Cc3ccc(N(CCC#N)CCC#N)cc3)CCO2)c1
InChIInChI=1S/C25H29N5O4/c1-32-25(31)21-14-23(16-28-15-21)34-19-24-18-29(12-13-33-24)17-20-4-6-22(7-5-20)30(10-2-8-26)11-3-9-27/h4-7,14-16,24H,2-3,10-13,17-19H2,1H3
InChIKeyLYOUKXNMYBHGTF-UHFFFAOYSA-N
XLogP2.78
TPSA111.71 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[[4-[bis(2-cyanoethyl)amino]phenyl]methyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[[4-[[4-[bis(2-cyanoethyl)amino]phenyl]methyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate (CID 74224101) is methyl 5-[[4-[[4-[bis(2-cyanoethyl)amino]phenyl]methyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[[4-[[4-[bis(2-cyanoethyl)amino]phenyl]methyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[[4-[[4-[bis(2-cyanoethyl)amino]phenyl]methyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate is COC(=O)c1cncc(OCC2CN(Cc3ccc(N(CCC#N)CCC#N)cc3)CCO2)c1.
What is the InChIKey of methyl 5-[[4-[[4-[bis(2-cyanoethyl)amino]phenyl]methyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate?
The InChIKey is LYOUKXNMYBHGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4/c1-32-25(31)21-14-23(16-28-15-21)34-19-24-18-29(12-13-33-24)17-20-4-6-22(7-5-20)30(10-2-8-26)11-3-9-27/h4-7,14-16,24H,2-3,10-13,17-19H2,1H3.
What are the key properties of methyl 5-[[4-[[4-[bis(2-cyanoethyl)amino]phenyl]methyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate?
methyl 5-[[4-[[4-[bis(2-cyanoethyl)amino]phenyl]methyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate has a molecular weight of 463.54 g/mol, XLogP of 2.78, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-[[4-[bis(2-cyanoethyl)amino]phenyl]methyl]morpholin-2-yl]methoxy]pyridine-3-carboxylate is sourced from PubChem (CID 74224101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).