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

C39H45N3O7 — CID 14052049

IUPAC3-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
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCCOC/C(C)=C/c2ccc(Cc3cccnc3)cc2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C39H45N3O7/c1-5-48-38(43)35-28(3)41-29(4)36(37(35)33-13-10-14-34(24-33)42(45)46)39(44)49-21-9-7-6-8-20-47-26-27(2)22-30-15-17-31(18-16-30)23-32-12-11-19-40-25-32/h10-19,22,24-25,37,41H,5-9,20-21,23,26H2,1-4H3/b27-22+
InChIKeyZCHMSEAZJZXAML-HPNDGRJYSA-N
MW667.80 g/mol
LogP7.60
Rot. Bonds17

About 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

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 (PubChem CID 14052049) has the molecular formula C39H45N3O7 and a molecular weight of 667.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID14052049
Molecular FormulaC39H45N3O7
Molecular Weight667.80 g/mol
Exact Mass667.33
IUPAC Name3-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
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCCOC/C(C)=C/c2ccc(Cc3cccnc3)cc2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C39H45N3O7/c1-5-48-38(43)35-28(3)41-29(4)36(37(35)33-13-10-14-34(24-33)42(45)46)39(44)49-21-9-7-6-8-20-47-26-27(2)22-30-15-17-31(18-16-30)23-32-12-11-19-40-25-32/h10-19,22,24-25,37,41H,5-9,20-21,23,26H2,1-4H3/b27-22+
InChIKeyZCHMSEAZJZXAML-HPNDGRJYSA-N
XLogP7.60
TPSA129.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.80
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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
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
5-O-propan-2-yl 3-O-[2-[(E)-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoxy]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 14052067
2,6-dimethyl-4-(3-nitrophenyl)-5-[4-[(E)-3-[2-(pyridin-3-ylmethyl)phenyl]prop-2-enoxy]butoxycarbonyl]-1,4-dihydropyridine-3-carboxylic acid
CID 70415013
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
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645
bis(3-pyridin-4-ylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 25140142
2,6-dimethyl-4-(3-nitrophenyl)-5-[4-[(E)-3-[2-(pyridin-3-ylmethyl)phenyl]prop-2-enyl]sulfanylbutoxycarbonyl]-1,4-dihydropyridine-3-carboxylic acid
CID 70416003
3-O-ethyl 5-O-(2-(125I)iodoethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 56932221
5-O-(2-chloroethyl) 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10716419
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
(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCCOC/C(C)=C/c2ccc(Cc3cccnc3)cc2)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 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?
The InChIKey is ZCHMSEAZJZXAML-HPNDGRJYSA-N. The full InChI is InChI=1S/C39H45N3O7/c1-5-48-38(43)35-28(3)41-29(4)36(37(35)33-13-10-14-34(24-33)42(45)46)39(44)49-21-9-7-6-8-20-47-26-27(2)22-30-15-17-31(18-16-30)23-32-12-11-19-40-25-32/h10-19,22,24-25,37,41H,5-9,20-21,23,26H2,1-4H3/b27-22+.
What are the key properties of 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?
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 has a molecular weight of 667.80 g/mol, XLogP of 7.60, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 14052049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).