bis(1-morpholin-4-ylpropan-2-yl) 4-(3-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C30H40N4O6 — CID 70633754

IUPACbis(1-morpholin-4-ylpropan-2-yl) 4-(3-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OC(C)CN2CCOCC2)C(c2cccc(C#N)c2)C(C(=O)OC(C)CN2CCOCC2)=C(C)N1
InChIInChI=1S/C30H40N4O6/c1-20(18-33-8-12-37-13-9-33)39-29(35)26-22(3)32-23(4)27(28(26)25-7-5-6-24(16-25)17-31)30(36)40-21(2)19-34-10-14-38-15-11-34/h5-7,16,20-21,28,32H,8-15,18-19H2,1-4H3
InChIKeySUAGGVQCEHAIOJ-UHFFFAOYSA-N
MW552.67 g/mol
LogP2.32
Rot. Bonds9

About bis(1-morpholin-4-ylpropan-2-yl) 4-(3-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

bis(1-morpholin-4-ylpropan-2-yl) 4-(3-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70633754) has the molecular formula C30H40N4O6 and a molecular weight of 552.67 g/mol. Its IUPAC name is bis(1-morpholin-4-ylpropan-2-yl) 4-(3-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namebis(1-morpholin-4-ylpropan-2-yl) 4-(3-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID70633754
Molecular FormulaC30H40N4O6
Molecular Weight552.67 g/mol
Exact Mass552.29
IUPAC Namebis(1-morpholin-4-ylpropan-2-yl) 4-(3-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OC(C)CN2CCOCC2)C(c2cccc(C#N)c2)C(C(=O)OC(C)CN2CCOCC2)=C(C)N1
InChIInChI=1S/C30H40N4O6/c1-20(18-33-8-12-37-13-9-33)39-29(35)26-22(3)32-23(4)27(28(26)25-7-5-6-24(16-25)17-31)30(36)40-21(2)19-34-10-14-38-15-11-34/h5-7,16,20-21,28,32H,8-15,18-19H2,1-4H3
InChIKeySUAGGVQCEHAIOJ-UHFFFAOYSA-N
XLogP2.32
TPSA113.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.67
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of bis(1-morpholin-4-ylpropan-2-yl) 4-(3-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of bis(1-morpholin-4-ylpropan-2-yl) 4-(3-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 70633754) is bis(1-morpholin-4-ylpropan-2-yl) 4-(3-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for bis(1-morpholin-4-ylpropan-2-yl) 4-(3-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for bis(1-morpholin-4-ylpropan-2-yl) 4-(3-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CC1=C(C(=O)OC(C)CN2CCOCC2)C(c2cccc(C#N)c2)C(C(=O)OC(C)CN2CCOCC2)=C(C)N1.
What is the InChIKey of bis(1-morpholin-4-ylpropan-2-yl) 4-(3-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is SUAGGVQCEHAIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O6/c1-20(18-33-8-12-37-13-9-33)39-29(35)26-22(3)32-23(4)27(28(26)25-7-5-6-24(16-25)17-31)30(36)40-21(2)19-34-10-14-38-15-11-34/h5-7,16,20-21,28,32H,8-15,18-19H2,1-4H3.
What are the key properties of bis(1-morpholin-4-ylpropan-2-yl) 4-(3-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
bis(1-morpholin-4-ylpropan-2-yl) 4-(3-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 552.67 g/mol, XLogP of 2.32, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-morpholin-4-ylpropan-2-yl) 4-(3-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70633754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).