[5-(2-cyanoethoxycarbonyloxy)-4-(3-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] propan-2-yl carbonate

C22H23N3O6 — CID 70555762

IUPAC[5-(2-cyanoethoxycarbonyloxy)-4-(3-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] propan-2-yl carbonate
SMILESCC1=C(OC(=O)OCCC#N)C(c2cccc(C#N)c2)C(OC(=O)OC(C)C)=C(C)N1
InChIInChI=1S/C22H23N3O6/c1-13(2)29-22(27)31-20-15(4)25-14(3)19(30-21(26)28-10-6-9-23)18(20)17-8-5-7-16(11-17)12-24/h5,7-8,11,13,18,25H,6,10H2,1-4H3
InChIKeyCFIDHCBMTFHCAN-UHFFFAOYSA-N
MW425.44 g/mol
LogP4.34
Rot. Bonds6

About [5-(2-cyanoethoxycarbonyloxy)-4-(3-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] propan-2-yl carbonate

[5-(2-cyanoethoxycarbonyloxy)-4-(3-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] propan-2-yl carbonate (PubChem CID 70555762) has the molecular formula C22H23N3O6 and a molecular weight of 425.44 g/mol. Its IUPAC name is [5-(2-cyanoethoxycarbonyloxy)-4-(3-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] propan-2-yl carbonate.

Molecular Properties

Compound Name[5-(2-cyanoethoxycarbonyloxy)-4-(3-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] propan-2-yl carbonate
PubChem CID70555762
Molecular FormulaC22H23N3O6
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Name[5-(2-cyanoethoxycarbonyloxy)-4-(3-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] propan-2-yl carbonate
SMILESCC1=C(OC(=O)OCCC#N)C(c2cccc(C#N)c2)C(OC(=O)OC(C)C)=C(C)N1
InChIInChI=1S/C22H23N3O6/c1-13(2)29-22(27)31-20-15(4)25-14(3)19(30-21(26)28-10-6-9-23)18(20)17-8-5-7-16(11-17)12-24/h5,7-8,11,13,18,25H,6,10H2,1-4H3
InChIKeyCFIDHCBMTFHCAN-UHFFFAOYSA-N
XLogP4.34
TPSA130.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[5-(2-cyanoethoxycarbonyloxy)-2,6-dimethyl-4-quinolin-4-yl-1,4-dihydropyridin-3-yl] propan-2-yl carbonate
CID 70599384
[2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70410877
[4-(3-cyanophenyl)-3-ethyl-6-methyl-1,4-dihydropyridazin-5-yl] ethyl carbonate
CID 70565223
[2,6-dimethyl-4-(4-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] 2-hydroxyethyl carbonate
CID 70471189
[5-[2-[benzyl(methyl)amino]ethoxycarbonyloxy]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] propan-2-yl carbonate
CID 70570479
[5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] propan-2-yl carbonate
CID 70572935
[5-(4-aminopentoxycarbonyloxy)-4-(3-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70460064
4-(3-cyanophenyl)-5-(1-methoxyethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 70040635
3-O-(2-methoxyethyl) 5-O-propan-2-yl 4-(3-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19813419
[2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] (2-methoxy-2-phenylethyl) carbonate
CID 70484752
[5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] 1-cyanoethyl carbonate
CID 70573872
5-O-benzhydryl 3-O-(2-cyanoethyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70120843

Frequently Asked Questions

What is the IUPAC name of [5-(2-cyanoethoxycarbonyloxy)-4-(3-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] propan-2-yl carbonate?
The IUPAC name of [5-(2-cyanoethoxycarbonyloxy)-4-(3-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] propan-2-yl carbonate (CID 70555762) is [5-(2-cyanoethoxycarbonyloxy)-4-(3-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] propan-2-yl carbonate.
What is the SMILES notation for [5-(2-cyanoethoxycarbonyloxy)-4-(3-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] propan-2-yl carbonate?
The canonical SMILES for [5-(2-cyanoethoxycarbonyloxy)-4-(3-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] propan-2-yl carbonate is CC1=C(OC(=O)OCCC#N)C(c2cccc(C#N)c2)C(OC(=O)OC(C)C)=C(C)N1.
What is the InChIKey of [5-(2-cyanoethoxycarbonyloxy)-4-(3-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] propan-2-yl carbonate?
The InChIKey is CFIDHCBMTFHCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6/c1-13(2)29-22(27)31-20-15(4)25-14(3)19(30-21(26)28-10-6-9-23)18(20)17-8-5-7-16(11-17)12-24/h5,7-8,11,13,18,25H,6,10H2,1-4H3.
What are the key properties of [5-(2-cyanoethoxycarbonyloxy)-4-(3-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] propan-2-yl carbonate?
[5-(2-cyanoethoxycarbonyloxy)-4-(3-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] propan-2-yl carbonate has a molecular weight of 425.44 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-cyanoethoxycarbonyloxy)-4-(3-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] propan-2-yl carbonate is sourced from PubChem (CID 70555762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).