(3-cyanophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-quinoxalin-6-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C30H25N5O4 — CID 68851156

IUPAC(3-cyanophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-quinoxalin-6-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1cccc(CCC2=C(C(=O)OCc3cccc(C#N)c3)C(c3ccc4nccnc4c3)NC(=O)N2)c1
InChIInChI=1S/C30H25N5O4/c1-38-23-7-3-4-19(15-23)8-10-25-27(29(36)39-18-21-6-2-5-20(14-21)17-31)28(35-30(37)34-25)22-9-11-24-26(16-22)33-13-12-32-24/h2-7,9,11-16,28H,8,10,18H2,1H3,(H2,34,35,37)
InChIKeyVCTDSSUITAXWFV-UHFFFAOYSA-N
MW519.56 g/mol
LogP4.49
Rot. Bonds8

About (3-cyanophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-quinoxalin-6-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

(3-cyanophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-quinoxalin-6-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 68851156) has the molecular formula C30H25N5O4 and a molecular weight of 519.56 g/mol. Its IUPAC name is (3-cyanophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-quinoxalin-6-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name(3-cyanophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-quinoxalin-6-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID68851156
Molecular FormulaC30H25N5O4
Molecular Weight519.56 g/mol
Exact Mass519.19
IUPAC Name(3-cyanophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-quinoxalin-6-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1cccc(CCC2=C(C(=O)OCc3cccc(C#N)c3)C(c3ccc4nccnc4c3)NC(=O)N2)c1
InChIInChI=1S/C30H25N5O4/c1-38-23-7-3-4-19(15-23)8-10-25-27(29(36)39-18-21-6-2-5-20(14-21)17-31)28(35-30(37)34-25)22-9-11-24-26(16-22)33-13-12-32-24/h2-7,9,11-16,28H,8,10,18H2,1H3,(H2,34,35,37)
InChIKeyVCTDSSUITAXWFV-UHFFFAOYSA-N
XLogP4.49
TPSA126.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.56
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-quinoxalin-6-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of (3-cyanophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-quinoxalin-6-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 68851156) is (3-cyanophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-quinoxalin-6-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for (3-cyanophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-quinoxalin-6-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for (3-cyanophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-quinoxalin-6-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is COc1cccc(CCC2=C(C(=O)OCc3cccc(C#N)c3)C(c3ccc4nccnc4c3)NC(=O)N2)c1.
What is the InChIKey of (3-cyanophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-quinoxalin-6-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is VCTDSSUITAXWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N5O4/c1-38-23-7-3-4-19(15-23)8-10-25-27(29(36)39-18-21-6-2-5-20(14-21)17-31)28(35-30(37)34-25)22-9-11-24-26(16-22)33-13-12-32-24/h2-7,9,11-16,28H,8,10,18H2,1H3,(H2,34,35,37).
What are the key properties of (3-cyanophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-quinoxalin-6-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
(3-cyanophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-quinoxalin-6-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 519.56 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl)methyl 6-[2-(3-methoxyphenyl)ethyl]-2-oxo-4-quinoxalin-6-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 68851156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).