(1-phenyl-7-pyridin-3-ylheptan-4-yl) 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate

C35H42N2O7 — CID 20725894

IUPAC(1-phenyl-7-pyridin-3-ylheptan-4-yl) 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
SMILESCOc1cc(C(=O)C(=O)N2CCCCC2C(=O)OC(CCCc2ccccc2)CCCc2cccnc2)cc(OC)c1OC
InChIInChI=1S/C35H42N2O7/c1-41-30-22-27(23-31(42-2)33(30)43-3)32(38)34(39)37-21-8-7-19-29(37)35(40)44-28(17-9-14-25-12-5-4-6-13-25)18-10-15-26-16-11-20-36-24-26/h4-6,11-13,16,20,22-24,28-29H,7-10,14-15,17-19,21H2,1-3H3
InChIKeyFPYPCCMYCGEALM-UHFFFAOYSA-N
MW602.73 g/mol
LogP5.63
Rot. Bonds15

About (1-phenyl-7-pyridin-3-ylheptan-4-yl) 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate

(1-phenyl-7-pyridin-3-ylheptan-4-yl) 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate (PubChem CID 20725894) has the molecular formula C35H42N2O7 and a molecular weight of 602.73 g/mol. Its IUPAC name is (1-phenyl-7-pyridin-3-ylheptan-4-yl) 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate.

Molecular Properties

Compound Name(1-phenyl-7-pyridin-3-ylheptan-4-yl) 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
PubChem CID20725894
Molecular FormulaC35H42N2O7
Molecular Weight602.73 g/mol
Exact Mass602.30
IUPAC Name(1-phenyl-7-pyridin-3-ylheptan-4-yl) 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
SMILESCOc1cc(C(=O)C(=O)N2CCCCC2C(=O)OC(CCCc2ccccc2)CCCc2cccnc2)cc(OC)c1OC
InChIInChI=1S/C35H42N2O7/c1-41-30-22-27(23-31(42-2)33(30)43-3)32(38)34(39)37-21-8-7-19-29(37)35(40)44-28(17-9-14-25-12-5-4-6-13-25)18-10-15-26-16-11-20-36-24-26/h4-6,11-13,16,20,22-24,28-29H,7-10,14-15,17-19,21H2,1-3H3
InChIKeyFPYPCCMYCGEALM-UHFFFAOYSA-N
XLogP5.63
TPSA104.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.73
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1-phenyl-7-pyridin-3-ylheptan-4-yl) 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-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 (1-phenyl-7-pyridin-3-ylheptan-4-yl) 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate?
The IUPAC name of (1-phenyl-7-pyridin-3-ylheptan-4-yl) 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate (CID 20725894) is (1-phenyl-7-pyridin-3-ylheptan-4-yl) 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate.
What is the SMILES notation for (1-phenyl-7-pyridin-3-ylheptan-4-yl) 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate?
The canonical SMILES for (1-phenyl-7-pyridin-3-ylheptan-4-yl) 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate is COc1cc(C(=O)C(=O)N2CCCCC2C(=O)OC(CCCc2ccccc2)CCCc2cccnc2)cc(OC)c1OC.
What is the InChIKey of (1-phenyl-7-pyridin-3-ylheptan-4-yl) 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate?
The InChIKey is FPYPCCMYCGEALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N2O7/c1-41-30-22-27(23-31(42-2)33(30)43-3)32(38)34(39)37-21-8-7-19-29(37)35(40)44-28(17-9-14-25-12-5-4-6-13-25)18-10-15-26-16-11-20-36-24-26/h4-6,11-13,16,20,22-24,28-29H,7-10,14-15,17-19,21H2,1-3H3.
What are the key properties of (1-phenyl-7-pyridin-3-ylheptan-4-yl) 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate?
(1-phenyl-7-pyridin-3-ylheptan-4-yl) 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate has a molecular weight of 602.73 g/mol, XLogP of 5.63, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenyl-7-pyridin-3-ylheptan-4-yl) 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate is sourced from PubChem (CID 20725894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).