ditert-butyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;diethyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;molecular hydrogen;3-N,5-N,2,6-tetramethyl-1,4-dihydropyridine-3,5-dicarboxamide

C41H73N5O10 — CID 157040406

IUPACditert-butyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;diethyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;molecular hydrogen;3-N,5-N,2,6-tetramethyl-1,4-dihydropyridine-3,5-dicarboxamide
SMILESCC1=C(C(=O)OC(C)(C)C)CC(C(=O)OC(C)(C)C)=C(C)N1.CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1.CNC(=O)C1=C(C)NC(C)=C(C(=O)NC)C1.[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C17H27NO4.C13H19NO4.C11H17N3O2.5H2/c1-10-12(14(19)21-16(3,4)5)9-13(11(2)18-10)15(20)22-17(6,7)8;1-5-17-12(15)10-7-11(13(16)18-6-2)9(4)14-8(10)3;1-6-8(10(15)12-3)5-9(7(2)14-6)11(16)13-4;;;;;/h18H,9H2,1-8H3;14H,5-7H2,1-4H3;14H,5H2,1-4H3,(H,12,15)(H,13,16);5*1H
InChIKeySCVQCTRWTAJJIV-UHFFFAOYSA-N
MW796.06 g/mol
LogP6.11
Rot. Bonds8

About ditert-butyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;diethyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;molecular hydrogen;3-N,5-N,2,6-tetramethyl-1,4-dihydropyridine-3,5-dicarboxamide

ditert-butyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;diethyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;molecular hydrogen;3-N,5-N,2,6-tetramethyl-1,4-dihydropyridine-3,5-dicarboxamide (PubChem CID 157040406) has the molecular formula C41H73N5O10 and a molecular weight of 796.06 g/mol. Its IUPAC name is ditert-butyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;diethyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;molecular hydrogen;3-N,5-N,2,6-tetramethyl-1,4-dihydropyridine-3,5-dicarboxamide.

Molecular Properties

Compound Nameditert-butyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;diethyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;molecular hydrogen;3-N,5-N,2,6-tetramethyl-1,4-dihydropyridine-3,5-dicarboxamide
PubChem CID157040406
Molecular FormulaC41H73N5O10
Molecular Weight796.06 g/mol
Exact Mass795.54
IUPAC Nameditert-butyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;diethyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;molecular hydrogen;3-N,5-N,2,6-tetramethyl-1,4-dihydropyridine-3,5-dicarboxamide
SMILESCC1=C(C(=O)OC(C)(C)C)CC(C(=O)OC(C)(C)C)=C(C)N1.CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1.CNC(=O)C1=C(C)NC(C)=C(C(=O)NC)C1.[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C17H27NO4.C13H19NO4.C11H17N3O2.5H2/c1-10-12(14(19)21-16(3,4)5)9-13(11(2)18-10)15(20)22-17(6,7)8;1-5-17-12(15)10-7-11(13(16)18-6-2)9(4)14-8(10)3;1-6-8(10(15)12-3)5-9(7(2)14-6)11(16)13-4;;;;;/h18H,9H2,1-8H3;14H,5-7H2,1-4H3;14H,5H2,1-4H3,(H,12,15)(H,13,16);5*1H
InChIKeySCVQCTRWTAJJIV-UHFFFAOYSA-N
XLogP6.11
TPSA199.49 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500796.06
LogP ≤ 56.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ditert-butyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;diethyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;molecular hydrogen;3-N,5-N,2,6-tetramethyl-1,4-dihydropyridine-3,5-dicarboxamide 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 ditert-butyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;diethyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;molecular hydrogen;3-N,5-N,2,6-tetramethyl-1,4-dihydropyridine-3,5-dicarboxamide?
The IUPAC name of ditert-butyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;diethyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;molecular hydrogen;3-N,5-N,2,6-tetramethyl-1,4-dihydropyridine-3,5-dicarboxamide (CID 157040406) is ditert-butyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;diethyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;molecular hydrogen;3-N,5-N,2,6-tetramethyl-1,4-dihydropyridine-3,5-dicarboxamide.
What is the SMILES notation for ditert-butyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;diethyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;molecular hydrogen;3-N,5-N,2,6-tetramethyl-1,4-dihydropyridine-3,5-dicarboxamide?
The canonical SMILES for ditert-butyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;diethyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;molecular hydrogen;3-N,5-N,2,6-tetramethyl-1,4-dihydropyridine-3,5-dicarboxamide is CC1=C(C(=O)OC(C)(C)C)CC(C(=O)OC(C)(C)C)=C(C)N1.CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1.CNC(=O)C1=C(C)NC(C)=C(C(=O)NC)C1.[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of ditert-butyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;diethyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;molecular hydrogen;3-N,5-N,2,6-tetramethyl-1,4-dihydropyridine-3,5-dicarboxamide?
The InChIKey is SCVQCTRWTAJJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4.C13H19NO4.C11H17N3O2.5H2/c1-10-12(14(19)21-16(3,4)5)9-13(11(2)18-10)15(20)22-17(6,7)8;1-5-17-12(15)10-7-11(13(16)18-6-2)9(4)14-8(10)3;1-6-8(10(15)12-3)5-9(7(2)14-6)11(16)13-4;;;;;/h18H,9H2,1-8H3;14H,5-7H2,1-4H3;14H,5H2,1-4H3,(H,12,15)(H,13,16);5*1H.
What are the key properties of ditert-butyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;diethyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;molecular hydrogen;3-N,5-N,2,6-tetramethyl-1,4-dihydropyridine-3,5-dicarboxamide?
ditert-butyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;diethyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;molecular hydrogen;3-N,5-N,2,6-tetramethyl-1,4-dihydropyridine-3,5-dicarboxamide has a molecular weight of 796.06 g/mol, XLogP of 6.11, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;diethyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;molecular hydrogen;3-N,5-N,2,6-tetramethyl-1,4-dihydropyridine-3,5-dicarboxamide is sourced from PubChem (CID 157040406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).