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

C34H40N2O7 — CID 20707827

IUPAC(6-phenyl-1-pyridin-3-ylhexan-3-yl) 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
SMILESCOc1cc(C(=O)C(=O)N2CCCCC2C(=O)OC(CCCc2ccccc2)CCc2cccnc2)cc(OC)c1OC
InChIInChI=1S/C34H40N2O7/c1-40-29-21-26(22-30(41-2)32(29)42-3)31(37)33(38)36-20-8-7-16-28(36)34(39)43-27(18-17-25-14-10-19-35-23-25)15-9-13-24-11-5-4-6-12-24/h4-6,10-12,14,19,21-23,27-28H,7-9,13,15-18,20H2,1-3H3
InChIKeyYPRLGSOZMUAPIW-UHFFFAOYSA-N
MW588.70 g/mol
LogP5.24
Rot. Bonds14

About (6-phenyl-1-pyridin-3-ylhexan-3-yl) 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate

(6-phenyl-1-pyridin-3-ylhexan-3-yl) 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate (PubChem CID 20707827) has the molecular formula C34H40N2O7 and a molecular weight of 588.70 g/mol. Its IUPAC name is (6-phenyl-1-pyridin-3-ylhexan-3-yl) 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate.

Molecular Properties

Compound Name(6-phenyl-1-pyridin-3-ylhexan-3-yl) 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
PubChem CID20707827
Molecular FormulaC34H40N2O7
Molecular Weight588.70 g/mol
Exact Mass588.28
IUPAC Name(6-phenyl-1-pyridin-3-ylhexan-3-yl) 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
SMILESCOc1cc(C(=O)C(=O)N2CCCCC2C(=O)OC(CCCc2ccccc2)CCc2cccnc2)cc(OC)c1OC
InChIInChI=1S/C34H40N2O7/c1-40-29-21-26(22-30(41-2)32(29)42-3)31(37)33(38)36-20-8-7-16-28(36)34(39)43-27(18-17-25-14-10-19-35-23-25)15-9-13-24-11-5-4-6-12-24/h4-6,10-12,14,19,21-23,27-28H,7-9,13,15-18,20H2,1-3H3
InChIKeyYPRLGSOZMUAPIW-UHFFFAOYSA-N
XLogP5.24
TPSA104.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.70
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-phenyl-1-pyridin-3-ylhexan-3-yl) 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate?
The IUPAC name of (6-phenyl-1-pyridin-3-ylhexan-3-yl) 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate (CID 20707827) is (6-phenyl-1-pyridin-3-ylhexan-3-yl) 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate.
What is the SMILES notation for (6-phenyl-1-pyridin-3-ylhexan-3-yl) 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate?
The canonical SMILES for (6-phenyl-1-pyridin-3-ylhexan-3-yl) 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate is COc1cc(C(=O)C(=O)N2CCCCC2C(=O)OC(CCCc2ccccc2)CCc2cccnc2)cc(OC)c1OC.
What is the InChIKey of (6-phenyl-1-pyridin-3-ylhexan-3-yl) 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate?
The InChIKey is YPRLGSOZMUAPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N2O7/c1-40-29-21-26(22-30(41-2)32(29)42-3)31(37)33(38)36-20-8-7-16-28(36)34(39)43-27(18-17-25-14-10-19-35-23-25)15-9-13-24-11-5-4-6-12-24/h4-6,10-12,14,19,21-23,27-28H,7-9,13,15-18,20H2,1-3H3.
What are the key properties of (6-phenyl-1-pyridin-3-ylhexan-3-yl) 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate?
(6-phenyl-1-pyridin-3-ylhexan-3-yl) 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate has a molecular weight of 588.70 g/mol, XLogP of 5.24, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-phenyl-1-pyridin-3-ylhexan-3-yl) 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate is sourced from PubChem (CID 20707827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).