ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-(cyclohexa-1,3-dien-1-ylamino)-5-[C-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonimidoyl]pyridine-2-carboxylate

C36H45N7O5 — CID 163600940

IUPACethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-(cyclohexa-1,3-dien-1-ylamino)-5-[C-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonimidoyl]pyridine-2-carboxylate
SMILES[H]/N=C(\OC1CCN(C(=O)OC(C)(C)C)CC1)c1c(-c2ccc(N3CCC(C#N)CC3)nc2)cc(C(=O)OCC)nc1NC1=CC=CCC1
InChIInChI=1S/C36H45N7O5/c1-5-46-34(44)29-21-28(25-11-12-30(39-23-25)42-17-13-24(22-37)14-18-42)31(33(41-29)40-26-9-7-6-8-10-26)32(38)47-27-15-19-43(20-16-27)35(45)48-36(2,3)4/h6-7,9,11-12,21,23-24,27,38H,5,8,10,13-20H2,1-4H3,(H,40,41)/b38-32-
InChIKeyGXOUHTCPQNDXOB-IFZQRFIDSA-N
MW655.80 g/mol
LogP6.45
Rot. Bonds8

About ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-(cyclohexa-1,3-dien-1-ylamino)-5-[C-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonimidoyl]pyridine-2-carboxylate

ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-(cyclohexa-1,3-dien-1-ylamino)-5-[C-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonimidoyl]pyridine-2-carboxylate (PubChem CID 163600940) has the molecular formula C36H45N7O5 and a molecular weight of 655.80 g/mol. Its IUPAC name is ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-(cyclohexa-1,3-dien-1-ylamino)-5-[C-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonimidoyl]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-(cyclohexa-1,3-dien-1-ylamino)-5-[C-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonimidoyl]pyridine-2-carboxylate
PubChem CID163600940
Molecular FormulaC36H45N7O5
Molecular Weight655.80 g/mol
Exact Mass655.35
IUPAC Nameethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-(cyclohexa-1,3-dien-1-ylamino)-5-[C-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonimidoyl]pyridine-2-carboxylate
SMILES[H]/N=C(\OC1CCN(C(=O)OC(C)(C)C)CC1)c1c(-c2ccc(N3CCC(C#N)CC3)nc2)cc(C(=O)OCC)nc1NC1=CC=CCC1
InChIInChI=1S/C36H45N7O5/c1-5-46-34(44)29-21-28(25-11-12-30(39-23-25)42-17-13-24(22-37)14-18-42)31(33(41-29)40-26-9-7-6-8-10-26)32(38)47-27-15-19-43(20-16-27)35(45)48-36(2,3)4/h6-7,9,11-12,21,23-24,27,38H,5,8,10,13-20H2,1-4H3,(H,40,41)/b38-32-
InChIKeyGXOUHTCPQNDXOB-IFZQRFIDSA-N
XLogP6.45
TPSA153.76 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500655.80
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-(cyclohexa-1,3-dien-1-ylamino)-5-[C-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonimidoyl]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

Related Compounds

N-[5-[2-(1,4-dioxan-2-yl)-6-morpholin-4-yl-4-pyridinyl]-6-methyl-3-pyridinyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide
CID 117610092
2-cyclopropyl-N-[5-[2-(1,4-dioxan-2-yl)-6-morpholin-4-yl-4-pyridinyl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide
CID 117610059
2-benzoyloxyethyl-[[4-[(1R)-1-[5-[6-[[4-(difluoromethyl)pyridin-2-yl]amino]-4-methylpyridin-2-yl]pyridin-2-yl]-1-hydroxyethyl]cyclohexanecarbonyl]oxymethyl]-dimethylazanium
CID 118363691
Ethyl 4-[6-(4-cyanopiperidin-1-yl)pyridin-3-yl]-5-(2-methylpropanimidoyl)-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate
CID 129023687
Ethyl 6-[(2-fluoro-4-pyridinyl)amino]-4-[4-(methoxymethyl)piperidin-1-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate
CID 129023716
Ethyl 4-[6-[methyl(oxan-4-yl)amino]pyridin-3-yl]-5-(2-methylpropanimidoyl)-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate
CID 129023798
ethyl 6-anilino-5-[C-(3,3-difluorocyclobutyl)-N-methylcarbonimidoyl]-4-[6-[4-[(methylideneamino)methyl]piperidin-1-yl]-3-pyridinyl]pyridine-2-carboxylate
CID 129023805
Ethyl 6-(3-fluoroanilino)-4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate
CID 129023876
Ethyl 6-(4-fluoroanilino)-4-[2-[methyl(oxan-4-yl)amino]pyrimidin-5-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate
CID 129024035
Methyl 6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-2-carboxylate
CID 129024052
Ethyl 6-[(2-fluoro-4-pyridinyl)amino]-4-(4-methoxypiperidin-1-yl)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate
CID 129024133
Ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-(2,4-difluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate
CID 129024161

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-(cyclohexa-1,3-dien-1-ylamino)-5-[C-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonimidoyl]pyridine-2-carboxylate?
The IUPAC name of ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-(cyclohexa-1,3-dien-1-ylamino)-5-[C-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonimidoyl]pyridine-2-carboxylate (CID 163600940) is ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-(cyclohexa-1,3-dien-1-ylamino)-5-[C-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonimidoyl]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-(cyclohexa-1,3-dien-1-ylamino)-5-[C-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonimidoyl]pyridine-2-carboxylate?
The canonical SMILES for ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-(cyclohexa-1,3-dien-1-ylamino)-5-[C-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonimidoyl]pyridine-2-carboxylate is [H]/N=C(\OC1CCN(C(=O)OC(C)(C)C)CC1)c1c(-c2ccc(N3CCC(C#N)CC3)nc2)cc(C(=O)OCC)nc1NC1=CC=CCC1.
What is the InChIKey of ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-(cyclohexa-1,3-dien-1-ylamino)-5-[C-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonimidoyl]pyridine-2-carboxylate?
The InChIKey is GXOUHTCPQNDXOB-IFZQRFIDSA-N. The full InChI is InChI=1S/C36H45N7O5/c1-5-46-34(44)29-21-28(25-11-12-30(39-23-25)42-17-13-24(22-37)14-18-42)31(33(41-29)40-26-9-7-6-8-10-26)32(38)47-27-15-19-43(20-16-27)35(45)48-36(2,3)4/h6-7,9,11-12,21,23-24,27,38H,5,8,10,13-20H2,1-4H3,(H,40,41)/b38-32-.
What are the key properties of ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-(cyclohexa-1,3-dien-1-ylamino)-5-[C-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonimidoyl]pyridine-2-carboxylate?
ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-(cyclohexa-1,3-dien-1-ylamino)-5-[C-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonimidoyl]pyridine-2-carboxylate has a molecular weight of 655.80 g/mol, XLogP of 6.45, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-(cyclohexa-1,3-dien-1-ylamino)-5-[C-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonimidoyl]pyridine-2-carboxylate is sourced from PubChem (CID 163600940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).