ethyl 4-anilino-2-(4-cyanophenyl)-1-phenyl-6-pyridin-3-yl-3,6-dihydro-2H-pyridine-5-carboxylate

C32H28N4O2 — CID 127042982

IUPACethyl 4-anilino-2-(4-cyanophenyl)-1-phenyl-6-pyridin-3-yl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(Nc2ccccc2)CC(c2ccc(C#N)cc2)N(c2ccccc2)C1c1cccnc1
InChIInChI=1S/C32H28N4O2/c1-2-38-32(37)30-28(35-26-11-5-3-6-12-26)20-29(24-17-15-23(21-33)16-18-24)36(27-13-7-4-8-14-27)31(30)25-10-9-19-34-22-25/h3-19,22,29,31,35H,2,20H2,1H3
InChIKeyTUOFUHMQQPCTOG-UHFFFAOYSA-N
MW500.60 g/mol
LogP6.58
Rot. Bonds7

About ethyl 4-anilino-2-(4-cyanophenyl)-1-phenyl-6-pyridin-3-yl-3,6-dihydro-2H-pyridine-5-carboxylate

ethyl 4-anilino-2-(4-cyanophenyl)-1-phenyl-6-pyridin-3-yl-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 127042982) has the molecular formula C32H28N4O2 and a molecular weight of 500.60 g/mol. Its IUPAC name is ethyl 4-anilino-2-(4-cyanophenyl)-1-phenyl-6-pyridin-3-yl-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-anilino-2-(4-cyanophenyl)-1-phenyl-6-pyridin-3-yl-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID127042982
Molecular FormulaC32H28N4O2
Molecular Weight500.60 g/mol
Exact Mass500.22
IUPAC Nameethyl 4-anilino-2-(4-cyanophenyl)-1-phenyl-6-pyridin-3-yl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(Nc2ccccc2)CC(c2ccc(C#N)cc2)N(c2ccccc2)C1c1cccnc1
InChIInChI=1S/C32H28N4O2/c1-2-38-32(37)30-28(35-26-11-5-3-6-12-26)20-29(24-17-15-23(21-33)16-18-24)36(27-13-7-4-8-14-27)31(30)25-10-9-19-34-22-25/h3-19,22,29,31,35H,2,20H2,1H3
InChIKeyTUOFUHMQQPCTOG-UHFFFAOYSA-N
XLogP6.58
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.60
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-anilino-2-(4-cyanophenyl)-1-phenyl-6-pyridin-3-yl-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of ethyl 4-anilino-2-(4-cyanophenyl)-1-phenyl-6-pyridin-3-yl-3,6-dihydro-2H-pyridine-5-carboxylate (CID 127042982) is ethyl 4-anilino-2-(4-cyanophenyl)-1-phenyl-6-pyridin-3-yl-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-anilino-2-(4-cyanophenyl)-1-phenyl-6-pyridin-3-yl-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-anilino-2-(4-cyanophenyl)-1-phenyl-6-pyridin-3-yl-3,6-dihydro-2H-pyridine-5-carboxylate is CCOC(=O)C1=C(Nc2ccccc2)CC(c2ccc(C#N)cc2)N(c2ccccc2)C1c1cccnc1.
What is the InChIKey of ethyl 4-anilino-2-(4-cyanophenyl)-1-phenyl-6-pyridin-3-yl-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is TUOFUHMQQPCTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4O2/c1-2-38-32(37)30-28(35-26-11-5-3-6-12-26)20-29(24-17-15-23(21-33)16-18-24)36(27-13-7-4-8-14-27)31(30)25-10-9-19-34-22-25/h3-19,22,29,31,35H,2,20H2,1H3.
What are the key properties of ethyl 4-anilino-2-(4-cyanophenyl)-1-phenyl-6-pyridin-3-yl-3,6-dihydro-2H-pyridine-5-carboxylate?
ethyl 4-anilino-2-(4-cyanophenyl)-1-phenyl-6-pyridin-3-yl-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 500.60 g/mol, XLogP of 6.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-anilino-2-(4-cyanophenyl)-1-phenyl-6-pyridin-3-yl-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 127042982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).