methyl 2-[4-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-6-(pyrazine-2-carbonylamino)pyridine-4-carboxylate

C29H27N5O4 — CID 70853476

IUPACmethyl 2-[4-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-6-(pyrazine-2-carbonylamino)pyridine-4-carboxylate
SMILESCOC(=O)c1cc(NC(=O)c2cnccn2)nc(-c2ccc(-c3ccc(CN4CCOCC4)cc3)cc2)c1
InChIInChI=1S/C29H27N5O4/c1-37-29(36)24-16-25(32-27(17-24)33-28(35)26-18-30-10-11-31-26)23-8-6-22(7-9-23)21-4-2-20(3-5-21)19-34-12-14-38-15-13-34/h2-11,16-18H,12-15,19H2,1H3,(H,32,33,35)
InChIKeyMFDNBNCVCLPDIA-UHFFFAOYSA-N
MW509.57 g/mol
LogP4.08
Rot. Bonds7

About methyl 2-[4-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-6-(pyrazine-2-carbonylamino)pyridine-4-carboxylate

methyl 2-[4-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-6-(pyrazine-2-carbonylamino)pyridine-4-carboxylate (PubChem CID 70853476) has the molecular formula C29H27N5O4 and a molecular weight of 509.57 g/mol. Its IUPAC name is methyl 2-[4-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-6-(pyrazine-2-carbonylamino)pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-6-(pyrazine-2-carbonylamino)pyridine-4-carboxylate
PubChem CID70853476
Molecular FormulaC29H27N5O4
Molecular Weight509.57 g/mol
Exact Mass509.21
IUPAC Namemethyl 2-[4-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-6-(pyrazine-2-carbonylamino)pyridine-4-carboxylate
SMILESCOC(=O)c1cc(NC(=O)c2cnccn2)nc(-c2ccc(-c3ccc(CN4CCOCC4)cc3)cc2)c1
InChIInChI=1S/C29H27N5O4/c1-37-29(36)24-16-25(32-27(17-24)33-28(35)26-18-30-10-11-31-26)23-8-6-22(7-9-23)21-4-2-20(3-5-21)19-34-12-14-38-15-13-34/h2-11,16-18H,12-15,19H2,1H3,(H,32,33,35)
InChIKeyMFDNBNCVCLPDIA-UHFFFAOYSA-N
XLogP4.08
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.57
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-methyl-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyridine-4-carboxylate
CID 68758496
2-acetamido-N-hydroxy-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyridine-4-carboxamide
CID 87562236
methyl 4-(morpholin-4-ylmethyl)benzoate
CID 10466592
dimethyl 5-[[4-(morpholin-4-ylmethyl)benzoyl]amino]benzene-1,3-dicarboxylate
CID 9045335
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-4-(morpholin-4-ylmethyl)benzamide
CID 4796771
N-hydroxy-2-(2-methoxyethoxy)-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyrimidine-4-carboxamide
CID 87562845
2-(cyclopropanecarbonylamino)-N-hydroxy-6-[4-[4-(morpholin-4-ylmethyl)phenyl]phenyl]pyrimidine-4-carboxamide
CID 89034418
4-(morpholin-4-ylmethyl)-N-(2-pyridin-4-yl-1,3-thiazol-5-yl)benzamide
CID 90174299
2-methyl-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyridine-4-carboxylic acid
CID 91341400
methyl 2-[4-(2-pyridin-3-ylethynyl)phenyl]-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyridine-4-carboxylate
CID 68757085
methyl 4-[7-cyano-4-(morpholin-4-ylmethyl)quinolin-2-yl]benzoate
CID 171492195
methyl 2-methoxy-5-(morpholin-4-ylmethyl)pyridine-3-carboxylate
CID 67106461

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-6-(pyrazine-2-carbonylamino)pyridine-4-carboxylate?
The IUPAC name of methyl 2-[4-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-6-(pyrazine-2-carbonylamino)pyridine-4-carboxylate (CID 70853476) is methyl 2-[4-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-6-(pyrazine-2-carbonylamino)pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[4-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-6-(pyrazine-2-carbonylamino)pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[4-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-6-(pyrazine-2-carbonylamino)pyridine-4-carboxylate is COC(=O)c1cc(NC(=O)c2cnccn2)nc(-c2ccc(-c3ccc(CN4CCOCC4)cc3)cc2)c1.
What is the InChIKey of methyl 2-[4-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-6-(pyrazine-2-carbonylamino)pyridine-4-carboxylate?
The InChIKey is MFDNBNCVCLPDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O4/c1-37-29(36)24-16-25(32-27(17-24)33-28(35)26-18-30-10-11-31-26)23-8-6-22(7-9-23)21-4-2-20(3-5-21)19-34-12-14-38-15-13-34/h2-11,16-18H,12-15,19H2,1H3,(H,32,33,35).
What are the key properties of methyl 2-[4-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-6-(pyrazine-2-carbonylamino)pyridine-4-carboxylate?
methyl 2-[4-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-6-(pyrazine-2-carbonylamino)pyridine-4-carboxylate has a molecular weight of 509.57 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-6-(pyrazine-2-carbonylamino)pyridine-4-carboxylate is sourced from PubChem (CID 70853476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).