dimethyl 5-[[3-[3-oxo-2-(pyridin-3-ylmethyl)pyrido[2,3-b]pyrazin-4-yl]phenyl]carbamoyl]benzene-1,3-dicarboxylate

C30H23N5O6 — CID 18463421

IUPACdimethyl 5-[[3-[3-oxo-2-(pyridin-3-ylmethyl)pyrido[2,3-b]pyrazin-4-yl]phenyl]carbamoyl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)Nc2cccc(-n3c(=O)c(Cc4cccnc4)nc4cccnc43)c2)cc(C(=O)OC)c1
InChIInChI=1S/C30H23N5O6/c1-40-29(38)20-13-19(14-21(15-20)30(39)41-2)27(36)33-22-7-3-8-23(16-22)35-26-24(9-5-11-32-26)34-25(28(35)37)12-18-6-4-10-31-17-18/h3-11,13-17H,12H2,1-2H3,(H,33,36)
InChIKeyQOBAIZLVDVMTJG-UHFFFAOYSA-N
MW549.54 g/mol
LogP3.59
Rot. Bonds7

About dimethyl 5-[[3-[3-oxo-2-(pyridin-3-ylmethyl)pyrido[2,3-b]pyrazin-4-yl]phenyl]carbamoyl]benzene-1,3-dicarboxylate

dimethyl 5-[[3-[3-oxo-2-(pyridin-3-ylmethyl)pyrido[2,3-b]pyrazin-4-yl]phenyl]carbamoyl]benzene-1,3-dicarboxylate (PubChem CID 18463421) has the molecular formula C30H23N5O6 and a molecular weight of 549.54 g/mol. Its IUPAC name is dimethyl 5-[[3-[3-oxo-2-(pyridin-3-ylmethyl)pyrido[2,3-b]pyrazin-4-yl]phenyl]carbamoyl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[3-[3-oxo-2-(pyridin-3-ylmethyl)pyrido[2,3-b]pyrazin-4-yl]phenyl]carbamoyl]benzene-1,3-dicarboxylate
PubChem CID18463421
Molecular FormulaC30H23N5O6
Molecular Weight549.54 g/mol
Exact Mass549.16
IUPAC Namedimethyl 5-[[3-[3-oxo-2-(pyridin-3-ylmethyl)pyrido[2,3-b]pyrazin-4-yl]phenyl]carbamoyl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)Nc2cccc(-n3c(=O)c(Cc4cccnc4)nc4cccnc43)c2)cc(C(=O)OC)c1
InChIInChI=1S/C30H23N5O6/c1-40-29(38)20-13-19(14-21(15-20)30(39)41-2)27(36)33-22-7-3-8-23(16-22)35-26-24(9-5-11-32-26)34-25(28(35)37)12-18-6-4-10-31-17-18/h3-11,13-17H,12H2,1-2H3,(H,33,36)
InChIKeyQOBAIZLVDVMTJG-UHFFFAOYSA-N
XLogP3.59
TPSA142.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.54
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[3-[3-oxo-2-(pyridin-3-ylmethyl)pyrido[2,3-b]pyrazin-4-yl]phenyl]carbamoyl]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[3-[3-oxo-2-(pyridin-3-ylmethyl)pyrido[2,3-b]pyrazin-4-yl]phenyl]carbamoyl]benzene-1,3-dicarboxylate (CID 18463421) is dimethyl 5-[[3-[3-oxo-2-(pyridin-3-ylmethyl)pyrido[2,3-b]pyrazin-4-yl]phenyl]carbamoyl]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[3-[3-oxo-2-(pyridin-3-ylmethyl)pyrido[2,3-b]pyrazin-4-yl]phenyl]carbamoyl]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[3-[3-oxo-2-(pyridin-3-ylmethyl)pyrido[2,3-b]pyrazin-4-yl]phenyl]carbamoyl]benzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)Nc2cccc(-n3c(=O)c(Cc4cccnc4)nc4cccnc43)c2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[3-[3-oxo-2-(pyridin-3-ylmethyl)pyrido[2,3-b]pyrazin-4-yl]phenyl]carbamoyl]benzene-1,3-dicarboxylate?
The InChIKey is QOBAIZLVDVMTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N5O6/c1-40-29(38)20-13-19(14-21(15-20)30(39)41-2)27(36)33-22-7-3-8-23(16-22)35-26-24(9-5-11-32-26)34-25(28(35)37)12-18-6-4-10-31-17-18/h3-11,13-17H,12H2,1-2H3,(H,33,36).
What are the key properties of dimethyl 5-[[3-[3-oxo-2-(pyridin-3-ylmethyl)pyrido[2,3-b]pyrazin-4-yl]phenyl]carbamoyl]benzene-1,3-dicarboxylate?
dimethyl 5-[[3-[3-oxo-2-(pyridin-3-ylmethyl)pyrido[2,3-b]pyrazin-4-yl]phenyl]carbamoyl]benzene-1,3-dicarboxylate has a molecular weight of 549.54 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[3-[3-oxo-2-(pyridin-3-ylmethyl)pyrido[2,3-b]pyrazin-4-yl]phenyl]carbamoyl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 18463421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).