3-O-(2-methoxyethyl) 5-O-[2-[methyl-[2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enyl]amino]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate

C37H42N4O7 — CID 54173010

IUPAC3-O-(2-methoxyethyl) 5-O-[2-[methyl-[2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enyl]amino]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCOCCOC(=O)C1C(C)=NC(C)=C(C(=O)OCCN(C)CC(C)=Cc2ccc(Cc3cccnc3)cc2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C37H42N4O7/c1-25(20-28-11-13-29(14-12-28)21-30-8-7-15-38-23-30)24-40(4)16-17-47-36(42)33-26(2)39-27(3)34(37(43)48-19-18-46-5)35(33)31-9-6-10-32(22-31)41(44)45/h6-15,20,22-23,34-35H,16-19,21,24H2,1-5H3
InChIKeyOWIKLYJYFGJGKM-UHFFFAOYSA-N
MW654.76 g/mol
LogP5.80
Rot. Bonds15

About 3-O-(2-methoxyethyl) 5-O-[2-[methyl-[2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enyl]amino]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate

3-O-(2-methoxyethyl) 5-O-[2-[methyl-[2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enyl]amino]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54173010) has the molecular formula C37H42N4O7 and a molecular weight of 654.76 g/mol. Its IUPAC name is 3-O-(2-methoxyethyl) 5-O-[2-[methyl-[2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enyl]amino]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-(2-methoxyethyl) 5-O-[2-[methyl-[2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enyl]amino]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID54173010
Molecular FormulaC37H42N4O7
Molecular Weight654.76 g/mol
Exact Mass654.31
IUPAC Name3-O-(2-methoxyethyl) 5-O-[2-[methyl-[2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enyl]amino]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCOCCOC(=O)C1C(C)=NC(C)=C(C(=O)OCCN(C)CC(C)=Cc2ccc(Cc3cccnc3)cc2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C37H42N4O7/c1-25(20-28-11-13-29(14-12-28)21-30-8-7-15-38-23-30)24-40(4)16-17-47-36(42)33-26(2)39-27(3)34(37(43)48-19-18-46-5)35(33)31-9-6-10-32(22-31)41(44)45/h6-15,20,22-23,34-35H,16-19,21,24H2,1-5H3
InChIKeyOWIKLYJYFGJGKM-UHFFFAOYSA-N
XLogP5.80
TPSA133.46 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.76
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-O-[2-[methyl-[2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enyl]amino]ethyl] 3-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54353431
3-O-[2-[methyl-[2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enyl]amino]ethyl] 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
CID 70435302
bis[2-(dimethylamino)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57033298
5-O-(2-methoxyethyl) 3-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54326746
3-O-ethyl 5-O-[6-[(E)-2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoxy]hexyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 14052049
bis(2-methoxyethyl) 2,6-dimethyl-4-pyridin-3-yl-3,4-dihydropyridine-3,5-dicarboxylate
CID 57306082
3-O-[2-[[2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enyl]amino]ethyl] 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70416125
5-O-[3-(4-hydroxyphenyl)propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54243081
3-O-methyl 5-O-propyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57080104
5-O-[3-[4-(2-methoxyethyl)phenoxy]propyl] 3-O-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54261602
5-O-[2-(2-aminoethoxy)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54324266
5-O-[4-[3,3-diphenylpropyl(methyl)amino]butyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54364331

Frequently Asked Questions

What is the IUPAC name of 3-O-(2-methoxyethyl) 5-O-[2-[methyl-[2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enyl]amino]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-(2-methoxyethyl) 5-O-[2-[methyl-[2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enyl]amino]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate (CID 54173010) is 3-O-(2-methoxyethyl) 5-O-[2-[methyl-[2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enyl]amino]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-(2-methoxyethyl) 5-O-[2-[methyl-[2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enyl]amino]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-(2-methoxyethyl) 5-O-[2-[methyl-[2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enyl]amino]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate is COCCOC(=O)C1C(C)=NC(C)=C(C(=O)OCCN(C)CC(C)=Cc2ccc(Cc3cccnc3)cc2)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-O-(2-methoxyethyl) 5-O-[2-[methyl-[2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enyl]amino]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is OWIKLYJYFGJGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N4O7/c1-25(20-28-11-13-29(14-12-28)21-30-8-7-15-38-23-30)24-40(4)16-17-47-36(42)33-26(2)39-27(3)34(37(43)48-19-18-46-5)35(33)31-9-6-10-32(22-31)41(44)45/h6-15,20,22-23,34-35H,16-19,21,24H2,1-5H3.
What are the key properties of 3-O-(2-methoxyethyl) 5-O-[2-[methyl-[2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enyl]amino]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?
3-O-(2-methoxyethyl) 5-O-[2-[methyl-[2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enyl]amino]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 654.76 g/mol, XLogP of 5.80, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(2-methoxyethyl) 5-O-[2-[methyl-[2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enyl]amino]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54173010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).