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

C27H25N3O2 — CID 15170338

IUPACpropan-2-yl 5-cyano-2,6-dimethyl-4-(3-phenylquinolin-5-yl)-1,4-dihydropyridine-3-carboxylate
SMILESCC1=C(C#N)C(c2cccc3ncc(-c4ccccc4)cc23)C(C(=O)OC(C)C)=C(C)N1
InChIInChI=1S/C27H25N3O2/c1-16(2)32-27(31)25-18(4)30-17(3)23(14-28)26(25)21-11-8-12-24-22(21)13-20(15-29-24)19-9-6-5-7-10-19/h5-13,15-16,26,30H,1-4H3
InChIKeyFWHGHWLLVZRMKK-UHFFFAOYSA-N
MW423.52 g/mol
LogP5.61
Rot. Bonds4

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

propan-2-yl 5-cyano-2,6-dimethyl-4-(3-phenylquinolin-5-yl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 15170338) has the molecular formula C27H25N3O2 and a molecular weight of 423.52 g/mol. Its IUPAC name is propan-2-yl 5-cyano-2,6-dimethyl-4-(3-phenylquinolin-5-yl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-cyano-2,6-dimethyl-4-(3-phenylquinolin-5-yl)-1,4-dihydropyridine-3-carboxylate
PubChem CID15170338
Molecular FormulaC27H25N3O2
Molecular Weight423.52 g/mol
Exact Mass423.19
IUPAC Namepropan-2-yl 5-cyano-2,6-dimethyl-4-(3-phenylquinolin-5-yl)-1,4-dihydropyridine-3-carboxylate
SMILESCC1=C(C#N)C(c2cccc3ncc(-c4ccccc4)cc23)C(C(=O)OC(C)C)=C(C)N1
InChIInChI=1S/C27H25N3O2/c1-16(2)32-27(31)25-18(4)30-17(3)23(14-28)26(25)21-11-8-12-24-22(21)13-20(15-29-24)19-9-6-5-7-10-19/h5-13,15-16,26,30H,1-4H3
InChIKeyFWHGHWLLVZRMKK-UHFFFAOYSA-N
XLogP5.61
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.52
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-cyano-2,6-dimethyl-4-(3-phenylquinolin-5-yl)-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of propan-2-yl 5-cyano-2,6-dimethyl-4-(3-phenylquinolin-5-yl)-1,4-dihydropyridine-3-carboxylate (CID 15170338) is propan-2-yl 5-cyano-2,6-dimethyl-4-(3-phenylquinolin-5-yl)-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 5-cyano-2,6-dimethyl-4-(3-phenylquinolin-5-yl)-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 5-cyano-2,6-dimethyl-4-(3-phenylquinolin-5-yl)-1,4-dihydropyridine-3-carboxylate is CC1=C(C#N)C(c2cccc3ncc(-c4ccccc4)cc23)C(C(=O)OC(C)C)=C(C)N1.
What is the InChIKey of propan-2-yl 5-cyano-2,6-dimethyl-4-(3-phenylquinolin-5-yl)-1,4-dihydropyridine-3-carboxylate?
The InChIKey is FWHGHWLLVZRMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O2/c1-16(2)32-27(31)25-18(4)30-17(3)23(14-28)26(25)21-11-8-12-24-22(21)13-20(15-29-24)19-9-6-5-7-10-19/h5-13,15-16,26,30H,1-4H3.
What are the key properties of propan-2-yl 5-cyano-2,6-dimethyl-4-(3-phenylquinolin-5-yl)-1,4-dihydropyridine-3-carboxylate?
propan-2-yl 5-cyano-2,6-dimethyl-4-(3-phenylquinolin-5-yl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 423.52 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-cyano-2,6-dimethyl-4-(3-phenylquinolin-5-yl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 15170338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).