ethyl 1-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-2-nitrophenyl]piperidine-4-carboxylate

C24H28N4O7 — CID 169392628

IUPACethyl 1-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-2-nitrophenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(N2CCC(C(=O)OCC)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H28N4O7/c1-4-33-23(29)15-8-10-27(11-9-15)18-7-6-16(12-19(18)28(31)32)21-17(13-25)22(26)35-14(3)20(21)24(30)34-5-2/h6-7,12,15,21H,4-5,8-11,26H2,1-3H3
InChIKeyUCROGMCWHCLITC-UHFFFAOYSA-N
MW484.51 g/mol
LogP3.02
Rot. Bonds7

About ethyl 1-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-2-nitrophenyl]piperidine-4-carboxylate

ethyl 1-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-2-nitrophenyl]piperidine-4-carboxylate (PubChem CID 169392628) has the molecular formula C24H28N4O7 and a molecular weight of 484.51 g/mol. Its IUPAC name is ethyl 1-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-2-nitrophenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-2-nitrophenyl]piperidine-4-carboxylate
PubChem CID169392628
Molecular FormulaC24H28N4O7
Molecular Weight484.51 g/mol
Exact Mass484.20
IUPAC Nameethyl 1-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-2-nitrophenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(N2CCC(C(=O)OCC)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H28N4O7/c1-4-33-23(29)15-8-10-27(11-9-15)18-7-6-16(12-19(18)28(31)32)21-17(13-25)22(26)35-14(3)20(21)24(30)34-5-2/h6-7,12,15,21H,4-5,8-11,26H2,1-3H3
InChIKeyUCROGMCWHCLITC-UHFFFAOYSA-N
XLogP3.02
TPSA158.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 1-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-2-nitrophenyl]piperidine-4-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 6-amino-5-cyano-4-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391155
ethyl 1-(4,5-dicyano-2-nitrophenyl)piperidine-4-carboxylate
CID 4920562
ethyl 6-amino-5-cyano-2-methyl-4-(4-nitrophenyl)-4H-pyran-3-carboxylate
CID 2831069
ethyl 1-(4-methyl-2-nitrophenyl)piperidine-4-carboxylate
CID 62004724
ethyl 6-amino-5-cyano-2-methyl-4-(3-pyrrolidin-1-ylphenyl)-4H-pyran-3-carboxylate
CID 169391400
ethyl 6-amino-5-cyano-2-methyl-4-(5-morpholin-4-yl-2-nitrophenyl)-4H-pyran-3-carboxylate
CID 169391677
ethyl 6-amino-5-cyano-4-(2,4-dinitrophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390304
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate
CID 687409
ethyl 6-amino-5-cyano-4-(5-hydroxy-2-nitrophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390339
ethyl 1-(4-amino-2-cyanophenyl)piperidine-4-carboxylate
CID 22227900
ethyl 6-amino-5-cyano-4-[4-ethoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391958
ethyl 6-amino-5-cyano-4-(2,4-difluoro-6-nitrophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169392901

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-2-nitrophenyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-2-nitrophenyl]piperidine-4-carboxylate (CID 169392628) is ethyl 1-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-2-nitrophenyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-2-nitrophenyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-2-nitrophenyl]piperidine-4-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(N2CCC(C(=O)OCC)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 1-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-2-nitrophenyl]piperidine-4-carboxylate?
The InChIKey is UCROGMCWHCLITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O7/c1-4-33-23(29)15-8-10-27(11-9-15)18-7-6-16(12-19(18)28(31)32)21-17(13-25)22(26)35-14(3)20(21)24(30)34-5-2/h6-7,12,15,21H,4-5,8-11,26H2,1-3H3.
What are the key properties of ethyl 1-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-2-nitrophenyl]piperidine-4-carboxylate?
ethyl 1-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-2-nitrophenyl]piperidine-4-carboxylate has a molecular weight of 484.51 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-2-nitrophenyl]piperidine-4-carboxylate is sourced from PubChem (CID 169392628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).