5-O-ethyl 3-O-methyl (3S,4R)-1,6-dimethyl-4-naphthalen-1-yl-3,4-dihydro-2H-pyridine-3,5-dicarboxylate

C44H50N2O8 — CID 139095878

IUPAC5-O-ethyl 3-O-methyl (3S,4R)-1,6-dimethyl-4-naphthalen-1-yl-3,4-dihydro-2H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N(C)C[C@@H](C(=O)OC)[C@@H]1c1cccc2ccccc12.CCOC(=O)C1=C(C)N(C)C[C@@H](C(=O)OC)[C@@H]1c1cccc2ccccc12
InChIInChI=1S/2C22H25NO4/c2*1-5-27-22(25)19-14(2)23(3)13-18(21(24)26-4)20(19)17-12-8-10-15-9-6-7-11-16(15)17/h2*6-12,18,20H,5,13H2,1-4H3/t2*18-,20+/m11/s1
InChIKeyNCSIKPJAVSXWCK-MKGXGHDISA-N
MW734.89 g/mol
LogP6.99
Rot. Bonds8

About 5-O-ethyl 3-O-methyl (3S,4R)-1,6-dimethyl-4-naphthalen-1-yl-3,4-dihydro-2H-pyridine-3,5-dicarboxylate

5-O-ethyl 3-O-methyl (3S,4R)-1,6-dimethyl-4-naphthalen-1-yl-3,4-dihydro-2H-pyridine-3,5-dicarboxylate (PubChem CID 139095878) has the molecular formula C44H50N2O8 and a molecular weight of 734.89 g/mol. Its IUPAC name is 5-O-ethyl 3-O-methyl (3S,4R)-1,6-dimethyl-4-naphthalen-1-yl-3,4-dihydro-2H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 3-O-methyl (3S,4R)-1,6-dimethyl-4-naphthalen-1-yl-3,4-dihydro-2H-pyridine-3,5-dicarboxylate
PubChem CID139095878
Molecular FormulaC44H50N2O8
Molecular Weight734.89 g/mol
Exact Mass734.36
IUPAC Name5-O-ethyl 3-O-methyl (3S,4R)-1,6-dimethyl-4-naphthalen-1-yl-3,4-dihydro-2H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N(C)C[C@@H](C(=O)OC)[C@@H]1c1cccc2ccccc12.CCOC(=O)C1=C(C)N(C)C[C@@H](C(=O)OC)[C@@H]1c1cccc2ccccc12
InChIInChI=1S/2C22H25NO4/c2*1-5-27-22(25)19-14(2)23(3)13-18(21(24)26-4)20(19)17-12-8-10-15-9-6-7-11-16(15)17/h2*6-12,18,20H,5,13H2,1-4H3/t2*18-,20+/m11/s1
InChIKeyNCSIKPJAVSXWCK-MKGXGHDISA-N
XLogP6.99
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.89
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-methyl (3S,4R)-1,6-dimethyl-4-naphthalen-1-yl-3,4-dihydro-2H-pyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-ethyl 3-O-methyl (3S,4R)-1,6-dimethyl-4-naphthalen-1-yl-3,4-dihydro-2H-pyridine-3,5-dicarboxylate (CID 139095878) is 5-O-ethyl 3-O-methyl (3S,4R)-1,6-dimethyl-4-naphthalen-1-yl-3,4-dihydro-2H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 3-O-methyl (3S,4R)-1,6-dimethyl-4-naphthalen-1-yl-3,4-dihydro-2H-pyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-ethyl 3-O-methyl (3S,4R)-1,6-dimethyl-4-naphthalen-1-yl-3,4-dihydro-2H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)N(C)C[C@@H](C(=O)OC)[C@@H]1c1cccc2ccccc12.CCOC(=O)C1=C(C)N(C)C[C@@H](C(=O)OC)[C@@H]1c1cccc2ccccc12.
What is the InChIKey of 5-O-ethyl 3-O-methyl (3S,4R)-1,6-dimethyl-4-naphthalen-1-yl-3,4-dihydro-2H-pyridine-3,5-dicarboxylate?
The InChIKey is NCSIKPJAVSXWCK-MKGXGHDISA-N. The full InChI is InChI=1S/2C22H25NO4/c2*1-5-27-22(25)19-14(2)23(3)13-18(21(24)26-4)20(19)17-12-8-10-15-9-6-7-11-16(15)17/h2*6-12,18,20H,5,13H2,1-4H3/t2*18-,20+/m11/s1.
What are the key properties of 5-O-ethyl 3-O-methyl (3S,4R)-1,6-dimethyl-4-naphthalen-1-yl-3,4-dihydro-2H-pyridine-3,5-dicarboxylate?
5-O-ethyl 3-O-methyl (3S,4R)-1,6-dimethyl-4-naphthalen-1-yl-3,4-dihydro-2H-pyridine-3,5-dicarboxylate has a molecular weight of 734.89 g/mol, XLogP of 6.99, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 3-O-methyl (3S,4R)-1,6-dimethyl-4-naphthalen-1-yl-3,4-dihydro-2H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 139095878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).