5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-[[(E)-4-phenyl-2-(piperidine-1-carbonyl)pent-3-enoyl]amino]ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate

C37H44ClN3O7 — CID 170919275

IUPAC5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-[[(E)-4-phenyl-2-(piperidine-1-carbonyl)pent-3-enoyl]amino]ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(COCCNC(=O)C(/C=C(\C)c2ccccc2)C(=O)N2CCCCC2)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
InChIInChI=1S/C37H44ClN3O7/c1-5-48-37(45)33-30(40-25(3)31(36(44)46-4)32(33)27-16-10-11-17-29(27)38)23-47-21-18-39-34(42)28(35(43)41-19-12-7-13-20-41)22-24(2)26-14-8-6-9-15-26/h6,8-11,14-17,22,28,32,40H,5,7,12-13,18-21,23H2,1-4H3,(H,39,42)/b24-22+
InChIKeyPBKJMKNXESBZEB-ZNTNEXAZSA-N
MW678.23 g/mol
LogP5.16
Rot. Bonds13

About 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-[[(E)-4-phenyl-2-(piperidine-1-carbonyl)pent-3-enoyl]amino]ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate

5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-[[(E)-4-phenyl-2-(piperidine-1-carbonyl)pent-3-enoyl]amino]ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 170919275) has the molecular formula C37H44ClN3O7 and a molecular weight of 678.23 g/mol. Its IUPAC name is 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-[[(E)-4-phenyl-2-(piperidine-1-carbonyl)pent-3-enoyl]amino]ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-[[(E)-4-phenyl-2-(piperidine-1-carbonyl)pent-3-enoyl]amino]ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID170919275
Molecular FormulaC37H44ClN3O7
Molecular Weight678.23 g/mol
Exact Mass677.29
IUPAC Name5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-[[(E)-4-phenyl-2-(piperidine-1-carbonyl)pent-3-enoyl]amino]ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(COCCNC(=O)C(/C=C(\C)c2ccccc2)C(=O)N2CCCCC2)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
InChIInChI=1S/C37H44ClN3O7/c1-5-48-37(45)33-30(40-25(3)31(36(44)46-4)32(33)27-16-10-11-17-29(27)38)23-47-21-18-39-34(42)28(35(43)41-19-12-7-13-20-41)22-24(2)26-14-8-6-9-15-26/h6,8-11,14-17,22,28,32,40H,5,7,12-13,18-21,23H2,1-4H3,(H,39,42)/b24-22+
InChIKeyPBKJMKNXESBZEB-ZNTNEXAZSA-N
XLogP5.16
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.23
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-[[(E)-4-phenyl-2-(piperidine-1-carbonyl)pent-3-enoyl]amino]ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-[[(E)-4-phenyl-2-(piperidine-1-carbonyl)pent-3-enoyl]amino]ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-[[(E)-4-phenyl-2-(piperidine-1-carbonyl)pent-3-enoyl]amino]ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 170919275) is 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-[[(E)-4-phenyl-2-(piperidine-1-carbonyl)pent-3-enoyl]amino]ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-[[(E)-4-phenyl-2-(piperidine-1-carbonyl)pent-3-enoyl]amino]ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-[[(E)-4-phenyl-2-(piperidine-1-carbonyl)pent-3-enoyl]amino]ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(COCCNC(=O)C(/C=C(\C)c2ccccc2)C(=O)N2CCCCC2)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.
What is the InChIKey of 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-[[(E)-4-phenyl-2-(piperidine-1-carbonyl)pent-3-enoyl]amino]ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is PBKJMKNXESBZEB-ZNTNEXAZSA-N. The full InChI is InChI=1S/C37H44ClN3O7/c1-5-48-37(45)33-30(40-25(3)31(36(44)46-4)32(33)27-16-10-11-17-29(27)38)23-47-21-18-39-34(42)28(35(43)41-19-12-7-13-20-41)22-24(2)26-14-8-6-9-15-26/h6,8-11,14-17,22,28,32,40H,5,7,12-13,18-21,23H2,1-4H3,(H,39,42)/b24-22+.
What are the key properties of 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-[[(E)-4-phenyl-2-(piperidine-1-carbonyl)pent-3-enoyl]amino]ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-[[(E)-4-phenyl-2-(piperidine-1-carbonyl)pent-3-enoyl]amino]ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 678.23 g/mol, XLogP of 5.16, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-[[(E)-4-phenyl-2-(piperidine-1-carbonyl)pent-3-enoyl]amino]ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 170919275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).