1-O-tert-butyl 5-O-methyl 3-methoxy-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate

C25H29NO5 — CID 59177402

IUPAC1-O-tert-butyl 5-O-methyl 3-methoxy-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCOC(=O)C1=C(c2cccc(-c3ccccc3)c2)C(OC)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C25H29NO5/c1-25(2,3)31-24(28)26-15-20(23(27)30-5)22(21(16-26)29-4)19-13-9-12-18(14-19)17-10-7-6-8-11-17/h6-14,21H,15-16H2,1-5H3
InChIKeyZGVBPEXZUBXDQV-UHFFFAOYSA-N
MW423.51 g/mol
LogP4.55
Rot. Bonds4

About 1-O-tert-butyl 5-O-methyl 3-methoxy-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate

1-O-tert-butyl 5-O-methyl 3-methoxy-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (PubChem CID 59177402) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-methyl 3-methoxy-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-methyl 3-methoxy-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
PubChem CID59177402
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Name1-O-tert-butyl 5-O-methyl 3-methoxy-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCOC(=O)C1=C(c2cccc(-c3ccccc3)c2)C(OC)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C25H29NO5/c1-25(2,3)31-24(28)26-15-20(23(27)30-5)22(21(16-26)29-4)19-13-9-12-18(14-19)17-10-7-6-8-11-17/h6-14,21H,15-16H2,1-5H3
InChIKeyZGVBPEXZUBXDQV-UHFFFAOYSA-N
XLogP4.55
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-methyl 3-methoxy-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 5-O-methyl 3-methoxy-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (CID 59177402) is 1-O-tert-butyl 5-O-methyl 3-methoxy-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 5-O-methyl 3-methoxy-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 5-O-methyl 3-methoxy-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is COC(=O)C1=C(c2cccc(-c3ccccc3)c2)C(OC)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 5-O-methyl 3-methoxy-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The InChIKey is ZGVBPEXZUBXDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO5/c1-25(2,3)31-24(28)26-15-20(23(27)30-5)22(21(16-26)29-4)19-13-9-12-18(14-19)17-10-7-6-8-11-17/h6-14,21H,15-16H2,1-5H3.
What are the key properties of 1-O-tert-butyl 5-O-methyl 3-methoxy-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
1-O-tert-butyl 5-O-methyl 3-methoxy-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate has a molecular weight of 423.51 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-methyl 3-methoxy-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is sourced from PubChem (CID 59177402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).