5-O-ethyl 3-O-propan-2-yl 4-(2-chloro-3-cyanophenyl)-2-methoxy-2,6-dimethyl-4,5-dihydro-3H-pyridine-3,5-dicarboxylate

C22H27ClN2O5 — CID 91536485

IUPAC5-O-ethyl 3-O-propan-2-yl 4-(2-chloro-3-cyanophenyl)-2-methoxy-2,6-dimethyl-4,5-dihydro-3H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1C(C)=NC(C)(OC)C(C(=O)OC(C)C)C1c1cccc(C#N)c1Cl
InChIInChI=1S/C22H27ClN2O5/c1-7-29-20(26)16-13(4)25-22(5,28-6)18(21(27)30-12(2)3)17(16)15-10-8-9-14(11-24)19(15)23/h8-10,12,16-18H,7H2,1-6H3
InChIKeyFTYBSUWZMPFFJJ-UHFFFAOYSA-N
MW434.92 g/mol
LogP3.88
Rot. Bonds6

About 5-O-ethyl 3-O-propan-2-yl 4-(2-chloro-3-cyanophenyl)-2-methoxy-2,6-dimethyl-4,5-dihydro-3H-pyridine-3,5-dicarboxylate

5-O-ethyl 3-O-propan-2-yl 4-(2-chloro-3-cyanophenyl)-2-methoxy-2,6-dimethyl-4,5-dihydro-3H-pyridine-3,5-dicarboxylate (PubChem CID 91536485) has the molecular formula C22H27ClN2O5 and a molecular weight of 434.92 g/mol. Its IUPAC name is 5-O-ethyl 3-O-propan-2-yl 4-(2-chloro-3-cyanophenyl)-2-methoxy-2,6-dimethyl-4,5-dihydro-3H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 3-O-propan-2-yl 4-(2-chloro-3-cyanophenyl)-2-methoxy-2,6-dimethyl-4,5-dihydro-3H-pyridine-3,5-dicarboxylate
PubChem CID91536485
Molecular FormulaC22H27ClN2O5
Molecular Weight434.92 g/mol
Exact Mass434.16
IUPAC Name5-O-ethyl 3-O-propan-2-yl 4-(2-chloro-3-cyanophenyl)-2-methoxy-2,6-dimethyl-4,5-dihydro-3H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1C(C)=NC(C)(OC)C(C(=O)OC(C)C)C1c1cccc(C#N)c1Cl
InChIInChI=1S/C22H27ClN2O5/c1-7-29-20(26)16-13(4)25-22(5,28-6)18(21(27)30-12(2)3)17(16)15-10-8-9-14(11-24)19(15)23/h8-10,12,16-18H,7H2,1-6H3
InChIKeyFTYBSUWZMPFFJJ-UHFFFAOYSA-N
XLogP3.88
TPSA97.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.92
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-O-ethyl 3-O-propan-2-yl 4-(2-chloro-3-cyanophenyl)-2-methoxy-2,6-dimethyl-4,5-dihydro-3H-pyridine-3,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-propan-2-yl 4-(2-chloro-3-cyanophenyl)-2-methoxy-2,6-dimethyl-4,5-dihydro-3H-pyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-ethyl 3-O-propan-2-yl 4-(2-chloro-3-cyanophenyl)-2-methoxy-2,6-dimethyl-4,5-dihydro-3H-pyridine-3,5-dicarboxylate (CID 91536485) is 5-O-ethyl 3-O-propan-2-yl 4-(2-chloro-3-cyanophenyl)-2-methoxy-2,6-dimethyl-4,5-dihydro-3H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 3-O-propan-2-yl 4-(2-chloro-3-cyanophenyl)-2-methoxy-2,6-dimethyl-4,5-dihydro-3H-pyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-ethyl 3-O-propan-2-yl 4-(2-chloro-3-cyanophenyl)-2-methoxy-2,6-dimethyl-4,5-dihydro-3H-pyridine-3,5-dicarboxylate is CCOC(=O)C1C(C)=NC(C)(OC)C(C(=O)OC(C)C)C1c1cccc(C#N)c1Cl.
What is the InChIKey of 5-O-ethyl 3-O-propan-2-yl 4-(2-chloro-3-cyanophenyl)-2-methoxy-2,6-dimethyl-4,5-dihydro-3H-pyridine-3,5-dicarboxylate?
The InChIKey is FTYBSUWZMPFFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O5/c1-7-29-20(26)16-13(4)25-22(5,28-6)18(21(27)30-12(2)3)17(16)15-10-8-9-14(11-24)19(15)23/h8-10,12,16-18H,7H2,1-6H3.
What are the key properties of 5-O-ethyl 3-O-propan-2-yl 4-(2-chloro-3-cyanophenyl)-2-methoxy-2,6-dimethyl-4,5-dihydro-3H-pyridine-3,5-dicarboxylate?
5-O-ethyl 3-O-propan-2-yl 4-(2-chloro-3-cyanophenyl)-2-methoxy-2,6-dimethyl-4,5-dihydro-3H-pyridine-3,5-dicarboxylate has a molecular weight of 434.92 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 3-O-propan-2-yl 4-(2-chloro-3-cyanophenyl)-2-methoxy-2,6-dimethyl-4,5-dihydro-3H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 91536485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).