ethyl 6-[(1-benzylpiperidin-4-yl)methylamino]-5-cyano-2-methyl-4-phenylpyridine-3-carboxylate

C29H32N4O2 — CID 155559537

IUPACethyl 6-[(1-benzylpiperidin-4-yl)methylamino]-5-cyano-2-methyl-4-phenylpyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)nc(NCC2CCN(Cc3ccccc3)CC2)c(C#N)c1-c1ccccc1
InChIInChI=1S/C29H32N4O2/c1-3-35-29(34)26-21(2)32-28(25(18-30)27(26)24-12-8-5-9-13-24)31-19-22-14-16-33(17-15-22)20-23-10-6-4-7-11-23/h4-13,22H,3,14-17,19-20H2,1-2H3,(H,31,32)
InChIKeyTYGKLIAJGTVIID-UHFFFAOYSA-N
MW468.60 g/mol
LogP5.43
Rot. Bonds8

About ethyl 6-[(1-benzylpiperidin-4-yl)methylamino]-5-cyano-2-methyl-4-phenylpyridine-3-carboxylate

ethyl 6-[(1-benzylpiperidin-4-yl)methylamino]-5-cyano-2-methyl-4-phenylpyridine-3-carboxylate (PubChem CID 155559537) has the molecular formula C29H32N4O2 and a molecular weight of 468.60 g/mol. Its IUPAC name is ethyl 6-[(1-benzylpiperidin-4-yl)methylamino]-5-cyano-2-methyl-4-phenylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(1-benzylpiperidin-4-yl)methylamino]-5-cyano-2-methyl-4-phenylpyridine-3-carboxylate
PubChem CID155559537
Molecular FormulaC29H32N4O2
Molecular Weight468.60 g/mol
Exact Mass468.25
IUPAC Nameethyl 6-[(1-benzylpiperidin-4-yl)methylamino]-5-cyano-2-methyl-4-phenylpyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)nc(NCC2CCN(Cc3ccccc3)CC2)c(C#N)c1-c1ccccc1
InChIInChI=1S/C29H32N4O2/c1-3-35-29(34)26-21(2)32-28(25(18-30)27(26)24-12-8-5-9-13-24)31-19-22-14-16-33(17-15-22)20-23-10-6-4-7-11-23/h4-13,22H,3,14-17,19-20H2,1-2H3,(H,31,32)
InChIKeyTYGKLIAJGTVIID-UHFFFAOYSA-N
XLogP5.43
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 6-[(1-benzylpiperidin-4-yl)methylamino]-5-cyano-2-methyl-4-phenylpyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[(1-benzylpiperidin-4-yl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 2954269
ethyl 4-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methylamino]quinazoline-2-carboxylate
CID 46349627
ethyl 6-methyl-4-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methylamino]furo[2,3-d]pyrimidine-5-carboxylate
CID 20924937
ethyl 3,5-dicyano-2-hydroxy-4,6-diphenylbenzoate
CID 100964726
diethyl 4-amino-3,5-dicyano-6-phenylbenzene-1,2-dicarboxylate
CID 102230049
ethyl 1-[(1-benzylpiperidin-4-yl)methyl]pyrazole-4-carboxylate
CID 66570485
ethyl 4-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]-6-methyl-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
CID 46340250
ethyl 5-cyano-6-[(3-cyano-5-ethoxycarbonyl-6-methyl-4-pyridin-4-yl-2-pyridinyl)diazenyl]-2-methyl-4-pyridin-4-ylpyridine-3-carboxylate
CID 70675449
ethyl 1-[(1-benzylpiperidin-4-yl)methyl]imidazole-2-carboxylate
CID 56861647
ethyl 5-cyano-6-[[(1R,2S)-1-hydroxy-2-methylsulfanylcyclohexyl]methylsulfanyl]-2-methyl-4-phenylpyridine-3-carboxylate
CID 1308896
ethyl 2-[(1-benzylpiperidin-4-yl)amino]-2-oxoacetate
CID 60894842
ethyl 3-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]pyrazine-2-carboxylate
CID 14553408

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(1-benzylpiperidin-4-yl)methylamino]-5-cyano-2-methyl-4-phenylpyridine-3-carboxylate?
The IUPAC name of ethyl 6-[(1-benzylpiperidin-4-yl)methylamino]-5-cyano-2-methyl-4-phenylpyridine-3-carboxylate (CID 155559537) is ethyl 6-[(1-benzylpiperidin-4-yl)methylamino]-5-cyano-2-methyl-4-phenylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[(1-benzylpiperidin-4-yl)methylamino]-5-cyano-2-methyl-4-phenylpyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[(1-benzylpiperidin-4-yl)methylamino]-5-cyano-2-methyl-4-phenylpyridine-3-carboxylate is CCOC(=O)c1c(C)nc(NCC2CCN(Cc3ccccc3)CC2)c(C#N)c1-c1ccccc1.
What is the InChIKey of ethyl 6-[(1-benzylpiperidin-4-yl)methylamino]-5-cyano-2-methyl-4-phenylpyridine-3-carboxylate?
The InChIKey is TYGKLIAJGTVIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O2/c1-3-35-29(34)26-21(2)32-28(25(18-30)27(26)24-12-8-5-9-13-24)31-19-22-14-16-33(17-15-22)20-23-10-6-4-7-11-23/h4-13,22H,3,14-17,19-20H2,1-2H3,(H,31,32).
What are the key properties of ethyl 6-[(1-benzylpiperidin-4-yl)methylamino]-5-cyano-2-methyl-4-phenylpyridine-3-carboxylate?
ethyl 6-[(1-benzylpiperidin-4-yl)methylamino]-5-cyano-2-methyl-4-phenylpyridine-3-carboxylate has a molecular weight of 468.60 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(1-benzylpiperidin-4-yl)methylamino]-5-cyano-2-methyl-4-phenylpyridine-3-carboxylate is sourced from PubChem (CID 155559537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).