diethyl 2,6-dimethyl-4-[3-[(2-nitrophenyl)carbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate

C26H28N4O7 — CID 139030877

IUPACdiethyl 2,6-dimethyl-4-[3-[(2-nitrophenyl)carbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc(NC(=O)Nc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C26H28N4O7/c1-5-36-24(31)21-15(3)27-16(4)22(25(32)37-6-2)23(21)17-10-9-11-18(14-17)28-26(33)29-19-12-7-8-13-20(19)30(34)35/h7-14,23,27H,5-6H2,1-4H3,(H2,28,29,33)
InChIKeyHKNXDKMJXXVTEW-UHFFFAOYSA-N
MW508.53 g/mol
LogP4.60
Rot. Bonds8

About diethyl 2,6-dimethyl-4-[3-[(2-nitrophenyl)carbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 2,6-dimethyl-4-[3-[(2-nitrophenyl)carbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 139030877) has the molecular formula C26H28N4O7 and a molecular weight of 508.53 g/mol. Its IUPAC name is diethyl 2,6-dimethyl-4-[3-[(2-nitrophenyl)carbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,6-dimethyl-4-[3-[(2-nitrophenyl)carbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID139030877
Molecular FormulaC26H28N4O7
Molecular Weight508.53 g/mol
Exact Mass508.20
IUPAC Namediethyl 2,6-dimethyl-4-[3-[(2-nitrophenyl)carbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc(NC(=O)Nc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C26H28N4O7/c1-5-36-24(31)21-15(3)27-16(4)22(25(32)37-6-2)23(21)17-10-9-11-18(14-17)28-26(33)29-19-12-7-8-13-20(19)30(34)35/h7-14,23,27H,5-6H2,1-4H3,(H2,28,29,33)
InChIKeyHKNXDKMJXXVTEW-UHFFFAOYSA-N
XLogP4.60
TPSA148.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.53
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2,6-dimethyl-4-[3-[(2-nitrophenyl)carbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2,6-dimethyl-4-[3-[(2-nitrophenyl)carbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 139030877) is diethyl 2,6-dimethyl-4-[3-[(2-nitrophenyl)carbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2,6-dimethyl-4-[3-[(2-nitrophenyl)carbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2,6-dimethyl-4-[3-[(2-nitrophenyl)carbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc(NC(=O)Nc2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of diethyl 2,6-dimethyl-4-[3-[(2-nitrophenyl)carbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is HKNXDKMJXXVTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O7/c1-5-36-24(31)21-15(3)27-16(4)22(25(32)37-6-2)23(21)17-10-9-11-18(14-17)28-26(33)29-19-12-7-8-13-20(19)30(34)35/h7-14,23,27H,5-6H2,1-4H3,(H2,28,29,33).
What are the key properties of diethyl 2,6-dimethyl-4-[3-[(2-nitrophenyl)carbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 2,6-dimethyl-4-[3-[(2-nitrophenyl)carbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 508.53 g/mol, XLogP of 4.60, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,6-dimethyl-4-[3-[(2-nitrophenyl)carbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 139030877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).