ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-[3-[2-hydroxyethyl(methyl)amino]anilino]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate

C32H39N7O3 — CID 129033793

IUPACethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-[3-[2-hydroxyethyl(methyl)amino]anilino]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate
SMILES[H]/N=C(/c1c(-c2ccc(N3CCC(C#N)CC3)nc2)cc(C(=O)OCC)nc1Nc1cccc(N(C)CCO)c1)C(C)C
InChIInChI=1S/C32H39N7O3/c1-5-42-32(41)27-18-26(23-9-10-28(35-20-23)39-13-11-22(19-33)12-14-39)29(30(34)21(2)3)31(37-27)36-24-7-6-8-25(17-24)38(4)15-16-40/h6-10,17-18,20-22,34,40H,5,11-16H2,1-4H3,(H,36,37)/b34-30+
InChIKeyRXRRFDSDHBHPLX-VBMGMRCRSA-N
MW569.71 g/mol
LogP5.26
Rot. Bonds11

About ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-[3-[2-hydroxyethyl(methyl)amino]anilino]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate

ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-[3-[2-hydroxyethyl(methyl)amino]anilino]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate (PubChem CID 129033793) has the molecular formula C32H39N7O3 and a molecular weight of 569.71 g/mol. Its IUPAC name is ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-[3-[2-hydroxyethyl(methyl)amino]anilino]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-[3-[2-hydroxyethyl(methyl)amino]anilino]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate
PubChem CID129033793
Molecular FormulaC32H39N7O3
Molecular Weight569.71 g/mol
Exact Mass569.31
IUPAC Nameethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-[3-[2-hydroxyethyl(methyl)amino]anilino]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate
SMILES[H]/N=C(/c1c(-c2ccc(N3CCC(C#N)CC3)nc2)cc(C(=O)OCC)nc1Nc1cccc(N(C)CCO)c1)C(C)C
InChIInChI=1S/C32H39N7O3/c1-5-42-32(41)27-18-26(23-9-10-28(35-20-23)39-13-11-22(19-33)12-14-39)29(30(34)21(2)3)31(37-27)36-24-7-6-8-25(17-24)38(4)15-16-40/h6-10,17-18,20-22,34,40H,5,11-16H2,1-4H3,(H,36,37)/b34-30+
InChIKeyRXRRFDSDHBHPLX-VBMGMRCRSA-N
XLogP5.26
TPSA138.46 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.71
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-[3-[2-hydroxyethyl(methyl)amino]anilino]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-[3-[2-hydroxyethyl(methyl)amino]anilino]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate?
The IUPAC name of ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-[3-[2-hydroxyethyl(methyl)amino]anilino]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate (CID 129033793) is ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-[3-[2-hydroxyethyl(methyl)amino]anilino]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-[3-[2-hydroxyethyl(methyl)amino]anilino]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate?
The canonical SMILES for ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-[3-[2-hydroxyethyl(methyl)amino]anilino]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate is [H]/N=C(/c1c(-c2ccc(N3CCC(C#N)CC3)nc2)cc(C(=O)OCC)nc1Nc1cccc(N(C)CCO)c1)C(C)C.
What is the InChIKey of ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-[3-[2-hydroxyethyl(methyl)amino]anilino]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate?
The InChIKey is RXRRFDSDHBHPLX-VBMGMRCRSA-N. The full InChI is InChI=1S/C32H39N7O3/c1-5-42-32(41)27-18-26(23-9-10-28(35-20-23)39-13-11-22(19-33)12-14-39)29(30(34)21(2)3)31(37-27)36-24-7-6-8-25(17-24)38(4)15-16-40/h6-10,17-18,20-22,34,40H,5,11-16H2,1-4H3,(H,36,37)/b34-30+.
What are the key properties of ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-[3-[2-hydroxyethyl(methyl)amino]anilino]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate?
ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-[3-[2-hydroxyethyl(methyl)amino]anilino]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate has a molecular weight of 569.71 g/mol, XLogP of 5.26, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-[3-[2-hydroxyethyl(methyl)amino]anilino]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate is sourced from PubChem (CID 129033793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).