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

C30H24ClN5O6 — CID 22724259

IUPACdimethyl 5-[[3-[3-oxo-2-(pyridin-3-ylmethyl)pyrido[2,3-b]pyrazin-4-yl]phenyl]carbamoyl]benzene-1,3-dicarboxylate;hydrochloride
SMILESCOC(=O)c1cc(C(=O)Nc2cccc(-n3c(=O)c(Cc4cccnc4)nc4cccnc43)c2)cc(C(=O)OC)c1.Cl
InChIInChI=1S/C30H23N5O6.ClH/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);1H
InChIKeyWQSAQBFRPZCBRX-UHFFFAOYSA-N
MW586.00 g/mol
LogP4.01
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;hydrochloride

dimethyl 5-[[3-[3-oxo-2-(pyridin-3-ylmethyl)pyrido[2,3-b]pyrazin-4-yl]phenyl]carbamoyl]benzene-1,3-dicarboxylate;hydrochloride (PubChem CID 22724259) has the molecular formula C30H24ClN5O6 and a molecular weight of 586.00 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;hydrochloride.

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;hydrochloride
PubChem CID22724259
Molecular FormulaC30H24ClN5O6
Molecular Weight586.00 g/mol
Exact Mass585.14
IUPAC Namedimethyl 5-[[3-[3-oxo-2-(pyridin-3-ylmethyl)pyrido[2,3-b]pyrazin-4-yl]phenyl]carbamoyl]benzene-1,3-dicarboxylate;hydrochloride
SMILESCOC(=O)c1cc(C(=O)Nc2cccc(-n3c(=O)c(Cc4cccnc4)nc4cccnc43)c2)cc(C(=O)OC)c1.Cl
InChIInChI=1S/C30H23N5O6.ClH/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);1H
InChIKeyWQSAQBFRPZCBRX-UHFFFAOYSA-N
XLogP4.01
TPSA142.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.00
LogP ≤ 54.01
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;hydrochloride?
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;hydrochloride (CID 22724259) is dimethyl 5-[[3-[3-oxo-2-(pyridin-3-ylmethyl)pyrido[2,3-b]pyrazin-4-yl]phenyl]carbamoyl]benzene-1,3-dicarboxylate;hydrochloride.
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;hydrochloride?
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;hydrochloride is COC(=O)c1cc(C(=O)Nc2cccc(-n3c(=O)c(Cc4cccnc4)nc4cccnc43)c2)cc(C(=O)OC)c1.Cl.
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;hydrochloride?
The InChIKey is WQSAQBFRPZCBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N5O6.ClH/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);1H.
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;hydrochloride?
dimethyl 5-[[3-[3-oxo-2-(pyridin-3-ylmethyl)pyrido[2,3-b]pyrazin-4-yl]phenyl]carbamoyl]benzene-1,3-dicarboxylate;hydrochloride has a molecular weight of 586.00 g/mol, XLogP of 4.01, 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;hydrochloride is sourced from PubChem (CID 22724259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).