propan-2-yl 2,6-dimethyl-5-nitro-4-(2-phenylquinolin-8-yl)-1,4-dihydropyridine-3-carboxylate

C26H25N3O4 — CID 15170353

IUPACpropan-2-yl 2,6-dimethyl-5-nitro-4-(2-phenylquinolin-8-yl)-1,4-dihydropyridine-3-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2cccc3ccc(-c4ccccc4)nc23)C([N+](=O)[O-])=C(C)N1
InChIInChI=1S/C26H25N3O4/c1-15(2)33-26(30)22-16(3)27-17(4)25(29(31)32)23(22)20-12-8-11-19-13-14-21(28-24(19)20)18-9-6-5-7-10-18/h5-15,23,27H,1-4H3
InChIKeyXHVWXJPHNOOEHY-UHFFFAOYSA-N
MW443.50 g/mol
LogP5.32
Rot. Bonds5

About propan-2-yl 2,6-dimethyl-5-nitro-4-(2-phenylquinolin-8-yl)-1,4-dihydropyridine-3-carboxylate

propan-2-yl 2,6-dimethyl-5-nitro-4-(2-phenylquinolin-8-yl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 15170353) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is propan-2-yl 2,6-dimethyl-5-nitro-4-(2-phenylquinolin-8-yl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2,6-dimethyl-5-nitro-4-(2-phenylquinolin-8-yl)-1,4-dihydropyridine-3-carboxylate
PubChem CID15170353
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Namepropan-2-yl 2,6-dimethyl-5-nitro-4-(2-phenylquinolin-8-yl)-1,4-dihydropyridine-3-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2cccc3ccc(-c4ccccc4)nc23)C([N+](=O)[O-])=C(C)N1
InChIInChI=1S/C26H25N3O4/c1-15(2)33-26(30)22-16(3)27-17(4)25(29(31)32)23(22)20-12-8-11-19-13-14-21(28-24(19)20)18-9-6-5-7-10-18/h5-15,23,27H,1-4H3
InChIKeyXHVWXJPHNOOEHY-UHFFFAOYSA-N
XLogP5.32
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 propan-2-yl 2,6-dimethyl-5-nitro-4-(2-phenylquinolin-8-yl)-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of propan-2-yl 2,6-dimethyl-5-nitro-4-(2-phenylquinolin-8-yl)-1,4-dihydropyridine-3-carboxylate (CID 15170353) is propan-2-yl 2,6-dimethyl-5-nitro-4-(2-phenylquinolin-8-yl)-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 2,6-dimethyl-5-nitro-4-(2-phenylquinolin-8-yl)-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 2,6-dimethyl-5-nitro-4-(2-phenylquinolin-8-yl)-1,4-dihydropyridine-3-carboxylate is CC1=C(C(=O)OC(C)C)C(c2cccc3ccc(-c4ccccc4)nc23)C([N+](=O)[O-])=C(C)N1.
What is the InChIKey of propan-2-yl 2,6-dimethyl-5-nitro-4-(2-phenylquinolin-8-yl)-1,4-dihydropyridine-3-carboxylate?
The InChIKey is XHVWXJPHNOOEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-15(2)33-26(30)22-16(3)27-17(4)25(29(31)32)23(22)20-12-8-11-19-13-14-21(28-24(19)20)18-9-6-5-7-10-18/h5-15,23,27H,1-4H3.
What are the key properties of propan-2-yl 2,6-dimethyl-5-nitro-4-(2-phenylquinolin-8-yl)-1,4-dihydropyridine-3-carboxylate?
propan-2-yl 2,6-dimethyl-5-nitro-4-(2-phenylquinolin-8-yl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 443.50 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2,6-dimethyl-5-nitro-4-(2-phenylquinolin-8-yl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 15170353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).