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

C24H25N3O6 — CID 70599384

IUPAC[5-(2-cyanoethoxycarbonyloxy)-2,6-dimethyl-4-quinolin-4-yl-1,4-dihydropyridin-3-yl] propan-2-yl carbonate
SMILESCC1=C(OC(=O)OCCC#N)C(c2ccnc3ccccc23)C(OC(=O)OC(C)C)=C(C)N1
InChIInChI=1S/C24H25N3O6/c1-14(2)31-24(29)33-22-16(4)27-15(3)21(32-23(28)30-13-7-11-25)20(22)18-10-12-26-19-9-6-5-8-17(18)19/h5-6,8-10,12,14,20,27H,7,13H2,1-4H3
InChIKeyZPRGTRXWORLKNV-UHFFFAOYSA-N
MW451.48 g/mol
LogP5.01
Rot. Bonds6

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

[5-(2-cyanoethoxycarbonyloxy)-2,6-dimethyl-4-quinolin-4-yl-1,4-dihydropyridin-3-yl] propan-2-yl carbonate (PubChem CID 70599384) has the molecular formula C24H25N3O6 and a molecular weight of 451.48 g/mol. Its IUPAC name is [5-(2-cyanoethoxycarbonyloxy)-2,6-dimethyl-4-quinolin-4-yl-1,4-dihydropyridin-3-yl] propan-2-yl carbonate.

Molecular Properties

Compound Name[5-(2-cyanoethoxycarbonyloxy)-2,6-dimethyl-4-quinolin-4-yl-1,4-dihydropyridin-3-yl] propan-2-yl carbonate
PubChem CID70599384
Molecular FormulaC24H25N3O6
Molecular Weight451.48 g/mol
Exact Mass451.17
IUPAC Name[5-(2-cyanoethoxycarbonyloxy)-2,6-dimethyl-4-quinolin-4-yl-1,4-dihydropyridin-3-yl] propan-2-yl carbonate
SMILESCC1=C(OC(=O)OCCC#N)C(c2ccnc3ccccc23)C(OC(=O)OC(C)C)=C(C)N1
InChIInChI=1S/C24H25N3O6/c1-14(2)31-24(29)33-22-16(4)27-15(3)21(32-23(28)30-13-7-11-25)20(22)18-10-12-26-19-9-6-5-8-17(18)19/h5-6,8-10,12,14,20,27H,7,13H2,1-4H3
InChIKeyZPRGTRXWORLKNV-UHFFFAOYSA-N
XLogP5.01
TPSA119.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.48
LogP ≤ 55.01
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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Frequently Asked Questions

What is the IUPAC name of [5-(2-cyanoethoxycarbonyloxy)-2,6-dimethyl-4-quinolin-4-yl-1,4-dihydropyridin-3-yl] propan-2-yl carbonate?
The IUPAC name of [5-(2-cyanoethoxycarbonyloxy)-2,6-dimethyl-4-quinolin-4-yl-1,4-dihydropyridin-3-yl] propan-2-yl carbonate (CID 70599384) is [5-(2-cyanoethoxycarbonyloxy)-2,6-dimethyl-4-quinolin-4-yl-1,4-dihydropyridin-3-yl] propan-2-yl carbonate.
What is the SMILES notation for [5-(2-cyanoethoxycarbonyloxy)-2,6-dimethyl-4-quinolin-4-yl-1,4-dihydropyridin-3-yl] propan-2-yl carbonate?
The canonical SMILES for [5-(2-cyanoethoxycarbonyloxy)-2,6-dimethyl-4-quinolin-4-yl-1,4-dihydropyridin-3-yl] propan-2-yl carbonate is CC1=C(OC(=O)OCCC#N)C(c2ccnc3ccccc23)C(OC(=O)OC(C)C)=C(C)N1.
What is the InChIKey of [5-(2-cyanoethoxycarbonyloxy)-2,6-dimethyl-4-quinolin-4-yl-1,4-dihydropyridin-3-yl] propan-2-yl carbonate?
The InChIKey is ZPRGTRXWORLKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O6/c1-14(2)31-24(29)33-22-16(4)27-15(3)21(32-23(28)30-13-7-11-25)20(22)18-10-12-26-19-9-6-5-8-17(18)19/h5-6,8-10,12,14,20,27H,7,13H2,1-4H3.
What are the key properties of [5-(2-cyanoethoxycarbonyloxy)-2,6-dimethyl-4-quinolin-4-yl-1,4-dihydropyridin-3-yl] propan-2-yl carbonate?
[5-(2-cyanoethoxycarbonyloxy)-2,6-dimethyl-4-quinolin-4-yl-1,4-dihydropyridin-3-yl] propan-2-yl carbonate has a molecular weight of 451.48 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-cyanoethoxycarbonyloxy)-2,6-dimethyl-4-quinolin-4-yl-1,4-dihydropyridin-3-yl] propan-2-yl carbonate is sourced from PubChem (CID 70599384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).