2-(3,4-dimethoxyphenyl)ethyl 1-(2-phenoxypyridine-3-carbonyl)piperidine-2-carboxylate

C28H30N2O6 — CID 44764644

IUPAC2-(3,4-dimethoxyphenyl)ethyl 1-(2-phenoxypyridine-3-carbonyl)piperidine-2-carboxylate
SMILESCOc1ccc(CCOC(=O)C2CCCCN2C(=O)c2cccnc2Oc2ccccc2)cc1OC
InChIInChI=1S/C28H30N2O6/c1-33-24-14-13-20(19-25(24)34-2)15-18-35-28(32)23-12-6-7-17-30(23)27(31)22-11-8-16-29-26(22)36-21-9-4-3-5-10-21/h3-5,8-11,13-14,16,19,23H,6-7,12,15,17-18H2,1-2H3
InChIKeyRSNDWZRGPOLVKX-UHFFFAOYSA-N
MW490.56 g/mol
LogP4.67
Rot. Bonds9

About 2-(3,4-dimethoxyphenyl)ethyl 1-(2-phenoxypyridine-3-carbonyl)piperidine-2-carboxylate

2-(3,4-dimethoxyphenyl)ethyl 1-(2-phenoxypyridine-3-carbonyl)piperidine-2-carboxylate (PubChem CID 44764644) has the molecular formula C28H30N2O6 and a molecular weight of 490.56 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)ethyl 1-(2-phenoxypyridine-3-carbonyl)piperidine-2-carboxylate.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)ethyl 1-(2-phenoxypyridine-3-carbonyl)piperidine-2-carboxylate
PubChem CID44764644
Molecular FormulaC28H30N2O6
Molecular Weight490.56 g/mol
Exact Mass490.21
IUPAC Name2-(3,4-dimethoxyphenyl)ethyl 1-(2-phenoxypyridine-3-carbonyl)piperidine-2-carboxylate
SMILESCOc1ccc(CCOC(=O)C2CCCCN2C(=O)c2cccnc2Oc2ccccc2)cc1OC
InChIInChI=1S/C28H30N2O6/c1-33-24-14-13-20(19-25(24)34-2)15-18-35-28(32)23-12-6-7-17-30(23)27(31)22-11-8-16-29-26(22)36-21-9-4-3-5-10-21/h3-5,8-11,13-14,16,19,23H,6-7,12,15,17-18H2,1-2H3
InChIKeyRSNDWZRGPOLVKX-UHFFFAOYSA-N
XLogP4.67
TPSA87.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)ethyl 1-(2-phenoxypyridine-3-carbonyl)piperidine-2-carboxylate?
The IUPAC name of 2-(3,4-dimethoxyphenyl)ethyl 1-(2-phenoxypyridine-3-carbonyl)piperidine-2-carboxylate (CID 44764644) is 2-(3,4-dimethoxyphenyl)ethyl 1-(2-phenoxypyridine-3-carbonyl)piperidine-2-carboxylate.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)ethyl 1-(2-phenoxypyridine-3-carbonyl)piperidine-2-carboxylate?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)ethyl 1-(2-phenoxypyridine-3-carbonyl)piperidine-2-carboxylate is COc1ccc(CCOC(=O)C2CCCCN2C(=O)c2cccnc2Oc2ccccc2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)ethyl 1-(2-phenoxypyridine-3-carbonyl)piperidine-2-carboxylate?
The InChIKey is RSNDWZRGPOLVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O6/c1-33-24-14-13-20(19-25(24)34-2)15-18-35-28(32)23-12-6-7-17-30(23)27(31)22-11-8-16-29-26(22)36-21-9-4-3-5-10-21/h3-5,8-11,13-14,16,19,23H,6-7,12,15,17-18H2,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)ethyl 1-(2-phenoxypyridine-3-carbonyl)piperidine-2-carboxylate?
2-(3,4-dimethoxyphenyl)ethyl 1-(2-phenoxypyridine-3-carbonyl)piperidine-2-carboxylate has a molecular weight of 490.56 g/mol, XLogP of 4.67, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)ethyl 1-(2-phenoxypyridine-3-carbonyl)piperidine-2-carboxylate is sourced from PubChem (CID 44764644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).