ethyl 4-benzyl-1-(quinolin-5-ylmethyl)piperidine-4-carboxylate

C25H28N2O2 — CID 42592081

IUPACethyl 4-benzyl-1-(quinolin-5-ylmethyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2)CCN(Cc2cccc3ncccc23)CC1
InChIInChI=1S/C25H28N2O2/c1-2-29-24(28)25(18-20-8-4-3-5-9-20)13-16-27(17-14-25)19-21-10-6-12-23-22(21)11-7-15-26-23/h3-12,15H,2,13-14,16-19H2,1H3
InChIKeyVSRPXKSYKQQKGU-UHFFFAOYSA-N
MW388.51 g/mol
LogP4.62
Rot. Bonds6

About ethyl 4-benzyl-1-(quinolin-5-ylmethyl)piperidine-4-carboxylate

ethyl 4-benzyl-1-(quinolin-5-ylmethyl)piperidine-4-carboxylate (PubChem CID 42592081) has the molecular formula C25H28N2O2 and a molecular weight of 388.51 g/mol. Its IUPAC name is ethyl 4-benzyl-1-(quinolin-5-ylmethyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-benzyl-1-(quinolin-5-ylmethyl)piperidine-4-carboxylate
PubChem CID42592081
Molecular FormulaC25H28N2O2
Molecular Weight388.51 g/mol
Exact Mass388.22
IUPAC Nameethyl 4-benzyl-1-(quinolin-5-ylmethyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2)CCN(Cc2cccc3ncccc23)CC1
InChIInChI=1S/C25H28N2O2/c1-2-29-24(28)25(18-20-8-4-3-5-9-20)13-16-27(17-14-25)19-21-10-6-12-23-22(21)11-7-15-26-23/h3-12,15H,2,13-14,16-19H2,1H3
InChIKeyVSRPXKSYKQQKGU-UHFFFAOYSA-N
XLogP4.62
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-benzyl-1-(quinolin-5-ylmethyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 4-benzyl-1-(quinolin-5-ylmethyl)piperidine-4-carboxylate (CID 42592081) is ethyl 4-benzyl-1-(quinolin-5-ylmethyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-benzyl-1-(quinolin-5-ylmethyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 4-benzyl-1-(quinolin-5-ylmethyl)piperidine-4-carboxylate is CCOC(=O)C1(Cc2ccccc2)CCN(Cc2cccc3ncccc23)CC1.
What is the InChIKey of ethyl 4-benzyl-1-(quinolin-5-ylmethyl)piperidine-4-carboxylate?
The InChIKey is VSRPXKSYKQQKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2/c1-2-29-24(28)25(18-20-8-4-3-5-9-20)13-16-27(17-14-25)19-21-10-6-12-23-22(21)11-7-15-26-23/h3-12,15H,2,13-14,16-19H2,1H3.
What are the key properties of ethyl 4-benzyl-1-(quinolin-5-ylmethyl)piperidine-4-carboxylate?
ethyl 4-benzyl-1-(quinolin-5-ylmethyl)piperidine-4-carboxylate has a molecular weight of 388.51 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-benzyl-1-(quinolin-5-ylmethyl)piperidine-4-carboxylate is sourced from PubChem (CID 42592081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).