diethyl (2R,4R,4aS,8aS)-1,3-dibenzyl-6-cyano-8-methyl-4,4a,5,8a-tetrahydro-2H-pyrido[2,3-d]pyrimidine-2,4-dicarboxylate

C29H34N4O4 — CID 135004667

IUPACdiethyl (2R,4R,4aS,8aS)-1,3-dibenzyl-6-cyano-8-methyl-4,4a,5,8a-tetrahydro-2H-pyrido[2,3-d]pyrimidine-2,4-dicarboxylate
SMILESCCOC(=O)[C@@H]1N(Cc2ccccc2)[C@@H](C(=O)OCC)[C@@H]2CC(C#N)=CN(C)[C@H]2N1Cc1ccccc1
InChIInChI=1S/C29H34N4O4/c1-4-36-28(34)25-24-16-23(17-30)18-31(3)26(24)33(20-22-14-10-7-11-15-22)27(29(35)37-5-2)32(25)19-21-12-8-6-9-13-21/h6-15,18,24-27H,4-5,16,19-20H2,1-3H3/t24-,25+,26-,27+/m0/s1
InChIKeyKHBZGZNXGIFBGV-YYGZZXRFSA-N
MW502.62 g/mol
LogP3.51
Rot. Bonds8

About diethyl (2R,4R,4aS,8aS)-1,3-dibenzyl-6-cyano-8-methyl-4,4a,5,8a-tetrahydro-2H-pyrido[2,3-d]pyrimidine-2,4-dicarboxylate

diethyl (2R,4R,4aS,8aS)-1,3-dibenzyl-6-cyano-8-methyl-4,4a,5,8a-tetrahydro-2H-pyrido[2,3-d]pyrimidine-2,4-dicarboxylate (PubChem CID 135004667) has the molecular formula C29H34N4O4 and a molecular weight of 502.62 g/mol. Its IUPAC name is diethyl (2R,4R,4aS,8aS)-1,3-dibenzyl-6-cyano-8-methyl-4,4a,5,8a-tetrahydro-2H-pyrido[2,3-d]pyrimidine-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl (2R,4R,4aS,8aS)-1,3-dibenzyl-6-cyano-8-methyl-4,4a,5,8a-tetrahydro-2H-pyrido[2,3-d]pyrimidine-2,4-dicarboxylate
PubChem CID135004667
Molecular FormulaC29H34N4O4
Molecular Weight502.62 g/mol
Exact Mass502.26
IUPAC Namediethyl (2R,4R,4aS,8aS)-1,3-dibenzyl-6-cyano-8-methyl-4,4a,5,8a-tetrahydro-2H-pyrido[2,3-d]pyrimidine-2,4-dicarboxylate
SMILESCCOC(=O)[C@@H]1N(Cc2ccccc2)[C@@H](C(=O)OCC)[C@@H]2CC(C#N)=CN(C)[C@H]2N1Cc1ccccc1
InChIInChI=1S/C29H34N4O4/c1-4-36-28(34)25-24-16-23(17-30)18-31(3)26(24)33(20-22-14-10-7-11-15-22)27(29(35)37-5-2)32(25)19-21-12-8-6-9-13-21/h6-15,18,24-27H,4-5,16,19-20H2,1-3H3/t24-,25+,26-,27+/m0/s1
InChIKeyKHBZGZNXGIFBGV-YYGZZXRFSA-N
XLogP3.51
TPSA86.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze diethyl (2R,4R,4aS,8aS)-1,3-dibenzyl-6-cyano-8-methyl-4,4a,5,8a-tetrahydro-2H-pyrido[2,3-d]pyrimidine-2,4-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

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Frequently Asked Questions

What is the IUPAC name of diethyl (2R,4R,4aS,8aS)-1,3-dibenzyl-6-cyano-8-methyl-4,4a,5,8a-tetrahydro-2H-pyrido[2,3-d]pyrimidine-2,4-dicarboxylate?
The IUPAC name of diethyl (2R,4R,4aS,8aS)-1,3-dibenzyl-6-cyano-8-methyl-4,4a,5,8a-tetrahydro-2H-pyrido[2,3-d]pyrimidine-2,4-dicarboxylate (CID 135004667) is diethyl (2R,4R,4aS,8aS)-1,3-dibenzyl-6-cyano-8-methyl-4,4a,5,8a-tetrahydro-2H-pyrido[2,3-d]pyrimidine-2,4-dicarboxylate.
What is the SMILES notation for diethyl (2R,4R,4aS,8aS)-1,3-dibenzyl-6-cyano-8-methyl-4,4a,5,8a-tetrahydro-2H-pyrido[2,3-d]pyrimidine-2,4-dicarboxylate?
The canonical SMILES for diethyl (2R,4R,4aS,8aS)-1,3-dibenzyl-6-cyano-8-methyl-4,4a,5,8a-tetrahydro-2H-pyrido[2,3-d]pyrimidine-2,4-dicarboxylate is CCOC(=O)[C@@H]1N(Cc2ccccc2)[C@@H](C(=O)OCC)[C@@H]2CC(C#N)=CN(C)[C@H]2N1Cc1ccccc1.
What is the InChIKey of diethyl (2R,4R,4aS,8aS)-1,3-dibenzyl-6-cyano-8-methyl-4,4a,5,8a-tetrahydro-2H-pyrido[2,3-d]pyrimidine-2,4-dicarboxylate?
The InChIKey is KHBZGZNXGIFBGV-YYGZZXRFSA-N. The full InChI is InChI=1S/C29H34N4O4/c1-4-36-28(34)25-24-16-23(17-30)18-31(3)26(24)33(20-22-14-10-7-11-15-22)27(29(35)37-5-2)32(25)19-21-12-8-6-9-13-21/h6-15,18,24-27H,4-5,16,19-20H2,1-3H3/t24-,25+,26-,27+/m0/s1.
What are the key properties of diethyl (2R,4R,4aS,8aS)-1,3-dibenzyl-6-cyano-8-methyl-4,4a,5,8a-tetrahydro-2H-pyrido[2,3-d]pyrimidine-2,4-dicarboxylate?
diethyl (2R,4R,4aS,8aS)-1,3-dibenzyl-6-cyano-8-methyl-4,4a,5,8a-tetrahydro-2H-pyrido[2,3-d]pyrimidine-2,4-dicarboxylate has a molecular weight of 502.62 g/mol, XLogP of 3.51, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R,4R,4aS,8aS)-1,3-dibenzyl-6-cyano-8-methyl-4,4a,5,8a-tetrahydro-2H-pyrido[2,3-d]pyrimidine-2,4-dicarboxylate is sourced from PubChem (CID 135004667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).