dimethyl 2',3',8-tricyanospiro[9aH-pyrido[2,1-b][1,3]oxazine-2,9'-indeno[1,2-b]pyrazine]-3,4-dicarboxylate

C25H14N6O5 — CID 134159422

IUPACdimethyl 2',3',8-tricyanospiro[9aH-pyrido[2,1-b][1,3]oxazine-2,9'-indeno[1,2-b]pyrazine]-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(OC3C=C(C#N)C=CN13)c1ccccc1-c1nc(C#N)c(C#N)nc12
InChIInChI=1S/C25H14N6O5/c1-34-23(32)19-21(24(33)35-2)31-8-7-13(10-26)9-18(31)36-25(19)15-6-4-3-5-14(15)20-22(25)30-17(12-28)16(11-27)29-20/h3-9,18H,1-2H3
InChIKeyGAKIRVOFBIHROQ-UHFFFAOYSA-N
MW478.42 g/mol
LogP1.68
Rot. Bonds2

About dimethyl 2',3',8-tricyanospiro[9aH-pyrido[2,1-b][1,3]oxazine-2,9'-indeno[1,2-b]pyrazine]-3,4-dicarboxylate

dimethyl 2',3',8-tricyanospiro[9aH-pyrido[2,1-b][1,3]oxazine-2,9'-indeno[1,2-b]pyrazine]-3,4-dicarboxylate (PubChem CID 134159422) has the molecular formula C25H14N6O5 and a molecular weight of 478.42 g/mol. Its IUPAC name is dimethyl 2',3',8-tricyanospiro[9aH-pyrido[2,1-b][1,3]oxazine-2,9'-indeno[1,2-b]pyrazine]-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2',3',8-tricyanospiro[9aH-pyrido[2,1-b][1,3]oxazine-2,9'-indeno[1,2-b]pyrazine]-3,4-dicarboxylate
PubChem CID134159422
Molecular FormulaC25H14N6O5
Molecular Weight478.42 g/mol
Exact Mass478.10
IUPAC Namedimethyl 2',3',8-tricyanospiro[9aH-pyrido[2,1-b][1,3]oxazine-2,9'-indeno[1,2-b]pyrazine]-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(OC3C=C(C#N)C=CN13)c1ccccc1-c1nc(C#N)c(C#N)nc12
InChIInChI=1S/C25H14N6O5/c1-34-23(32)19-21(24(33)35-2)31-8-7-13(10-26)9-18(31)36-25(19)15-6-4-3-5-14(15)20-22(25)30-17(12-28)16(11-27)29-20/h3-9,18H,1-2H3
InChIKeyGAKIRVOFBIHROQ-UHFFFAOYSA-N
XLogP1.68
TPSA162.22 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.42
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2',3',8-tricyanospiro[9aH-pyrido[2,1-b][1,3]oxazine-2,9'-indeno[1,2-b]pyrazine]-3,4-dicarboxylate?
The IUPAC name of dimethyl 2',3',8-tricyanospiro[9aH-pyrido[2,1-b][1,3]oxazine-2,9'-indeno[1,2-b]pyrazine]-3,4-dicarboxylate (CID 134159422) is dimethyl 2',3',8-tricyanospiro[9aH-pyrido[2,1-b][1,3]oxazine-2,9'-indeno[1,2-b]pyrazine]-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 2',3',8-tricyanospiro[9aH-pyrido[2,1-b][1,3]oxazine-2,9'-indeno[1,2-b]pyrazine]-3,4-dicarboxylate?
The canonical SMILES for dimethyl 2',3',8-tricyanospiro[9aH-pyrido[2,1-b][1,3]oxazine-2,9'-indeno[1,2-b]pyrazine]-3,4-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2(OC3C=C(C#N)C=CN13)c1ccccc1-c1nc(C#N)c(C#N)nc12.
What is the InChIKey of dimethyl 2',3',8-tricyanospiro[9aH-pyrido[2,1-b][1,3]oxazine-2,9'-indeno[1,2-b]pyrazine]-3,4-dicarboxylate?
The InChIKey is GAKIRVOFBIHROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14N6O5/c1-34-23(32)19-21(24(33)35-2)31-8-7-13(10-26)9-18(31)36-25(19)15-6-4-3-5-14(15)20-22(25)30-17(12-28)16(11-27)29-20/h3-9,18H,1-2H3.
What are the key properties of dimethyl 2',3',8-tricyanospiro[9aH-pyrido[2,1-b][1,3]oxazine-2,9'-indeno[1,2-b]pyrazine]-3,4-dicarboxylate?
dimethyl 2',3',8-tricyanospiro[9aH-pyrido[2,1-b][1,3]oxazine-2,9'-indeno[1,2-b]pyrazine]-3,4-dicarboxylate has a molecular weight of 478.42 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2',3',8-tricyanospiro[9aH-pyrido[2,1-b][1,3]oxazine-2,9'-indeno[1,2-b]pyrazine]-3,4-dicarboxylate is sourced from PubChem (CID 134159422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).