dimethyl 1-[2-(3-ethoxycarbonylpiperidine-1-carbonyl)phenyl]azepine-2,3-dicarboxylate

C25H28N2O7 — CID 168648815

IUPACdimethyl 1-[2-(3-ethoxycarbonylpiperidine-1-carbonyl)phenyl]azepine-2,3-dicarboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccccc2N2C=CC=CC(C(=O)OC)=C2C(=O)OC)C1
InChIInChI=1S/C25H28N2O7/c1-4-34-23(29)17-10-9-14-26(16-17)22(28)18-11-5-6-13-20(18)27-15-8-7-12-19(24(30)32-2)21(27)25(31)33-3/h5-8,11-13,15,17H,4,9-10,14,16H2,1-3H3
InChIKeyLLXYDSLQQDFYLY-UHFFFAOYSA-N
MW468.51 g/mol
LogP2.59
Rot. Bonds6

About dimethyl 1-[2-(3-ethoxycarbonylpiperidine-1-carbonyl)phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[2-(3-ethoxycarbonylpiperidine-1-carbonyl)phenyl]azepine-2,3-dicarboxylate (PubChem CID 168648815) has the molecular formula C25H28N2O7 and a molecular weight of 468.51 g/mol. Its IUPAC name is dimethyl 1-[2-(3-ethoxycarbonylpiperidine-1-carbonyl)phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[2-(3-ethoxycarbonylpiperidine-1-carbonyl)phenyl]azepine-2,3-dicarboxylate
PubChem CID168648815
Molecular FormulaC25H28N2O7
Molecular Weight468.51 g/mol
Exact Mass468.19
IUPAC Namedimethyl 1-[2-(3-ethoxycarbonylpiperidine-1-carbonyl)phenyl]azepine-2,3-dicarboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccccc2N2C=CC=CC(C(=O)OC)=C2C(=O)OC)C1
InChIInChI=1S/C25H28N2O7/c1-4-34-23(29)17-10-9-14-26(16-17)22(28)18-11-5-6-13-20(18)27-15-8-7-12-19(24(30)32-2)21(27)25(31)33-3/h5-8,11-13,15,17H,4,9-10,14,16H2,1-3H3
InChIKeyLLXYDSLQQDFYLY-UHFFFAOYSA-N
XLogP2.59
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze dimethyl 1-[2-(3-ethoxycarbonylpiperidine-1-carbonyl)phenyl]azepine-2,3-dicarboxylate 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 (3S)-1-(2-methylbenzoyl)piperidine-3-carboxylate
CID 81345354
ethyl 1-[2-(1,3-dioxoisoindol-2-yl)benzoyl]piperidine-3-carboxylate
CID 168518356
ethyl (3R)-1-(2-phenylbenzoyl)piperidine-3-carboxylate
CID 39950024
ethyl 1-[2-(methylamino)benzoyl]piperidine-3-carboxylate
CID 61377643
ethyl (3S)-1-(2-iodobenzoyl)piperidine-3-carboxylate
CID 1345981
ethyl (3R)-1-(2,3-dimethylbenzoyl)piperidine-3-carboxylate
CID 81338799
ethyl (3R)-1-(2-methylsulfanylbenzoyl)piperidine-3-carboxylate
CID 81338642
ethyl (3R)-1-(3-chloro-2-methylbenzoyl)piperidine-3-carboxylate
CID 107098532
ethyl 1-(2-methylfuran-3-carbonyl)piperidine-3-carboxylate
CID 43406992
ethyl 1-[2-(methanesulfonamido)benzoyl]piperidine-3-carboxylate
CID 51163973
ethyl (3S)-1-(2-chloro-3-fluorobenzoyl)piperidine-3-carboxylate
CID 81338267
ethyl (3S)-1-(2,6-dimethylbenzoyl)piperidine-3-carboxylate
CID 103783546

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[2-(3-ethoxycarbonylpiperidine-1-carbonyl)phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[2-(3-ethoxycarbonylpiperidine-1-carbonyl)phenyl]azepine-2,3-dicarboxylate (CID 168648815) is dimethyl 1-[2-(3-ethoxycarbonylpiperidine-1-carbonyl)phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[2-(3-ethoxycarbonylpiperidine-1-carbonyl)phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[2-(3-ethoxycarbonylpiperidine-1-carbonyl)phenyl]azepine-2,3-dicarboxylate is CCOC(=O)C1CCCN(C(=O)c2ccccc2N2C=CC=CC(C(=O)OC)=C2C(=O)OC)C1.
What is the InChIKey of dimethyl 1-[2-(3-ethoxycarbonylpiperidine-1-carbonyl)phenyl]azepine-2,3-dicarboxylate?
The InChIKey is LLXYDSLQQDFYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O7/c1-4-34-23(29)17-10-9-14-26(16-17)22(28)18-11-5-6-13-20(18)27-15-8-7-12-19(24(30)32-2)21(27)25(31)33-3/h5-8,11-13,15,17H,4,9-10,14,16H2,1-3H3.
What are the key properties of dimethyl 1-[2-(3-ethoxycarbonylpiperidine-1-carbonyl)phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[2-(3-ethoxycarbonylpiperidine-1-carbonyl)phenyl]azepine-2,3-dicarboxylate has a molecular weight of 468.51 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[2-(3-ethoxycarbonylpiperidine-1-carbonyl)phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168648815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).