ethyl 1-[6-chloro-5-(cyclohexylmethylcarbamoyl)quinolin-2-yl]piperidine-4-carboxylate

C25H32ClN3O3 — CID 68809358

IUPACethyl 1-[6-chloro-5-(cyclohexylmethylcarbamoyl)quinolin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc3c(C(=O)NCC4CCCCC4)c(Cl)ccc3n2)CC1
InChIInChI=1S/C25H32ClN3O3/c1-2-32-25(31)18-12-14-29(15-13-18)22-11-8-19-21(28-22)10-9-20(26)23(19)24(30)27-16-17-6-4-3-5-7-17/h8-11,17-18H,2-7,12-16H2,1H3,(H,27,30)
InChIKeyAFHLVEOZKDGMMP-UHFFFAOYSA-N
MW458.00 g/mol
LogP4.98
Rot. Bonds6

About ethyl 1-[6-chloro-5-(cyclohexylmethylcarbamoyl)quinolin-2-yl]piperidine-4-carboxylate

ethyl 1-[6-chloro-5-(cyclohexylmethylcarbamoyl)quinolin-2-yl]piperidine-4-carboxylate (PubChem CID 68809358) has the molecular formula C25H32ClN3O3 and a molecular weight of 458.00 g/mol. Its IUPAC name is ethyl 1-[6-chloro-5-(cyclohexylmethylcarbamoyl)quinolin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-chloro-5-(cyclohexylmethylcarbamoyl)quinolin-2-yl]piperidine-4-carboxylate
PubChem CID68809358
Molecular FormulaC25H32ClN3O3
Molecular Weight458.00 g/mol
Exact Mass457.21
IUPAC Nameethyl 1-[6-chloro-5-(cyclohexylmethylcarbamoyl)quinolin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc3c(C(=O)NCC4CCCCC4)c(Cl)ccc3n2)CC1
InChIInChI=1S/C25H32ClN3O3/c1-2-32-25(31)18-12-14-29(15-13-18)22-11-8-19-21(28-22)10-9-20(26)23(19)24(30)27-16-17-6-4-3-5-7-17/h8-11,17-18H,2-7,12-16H2,1H3,(H,27,30)
InChIKeyAFHLVEOZKDGMMP-UHFFFAOYSA-N
XLogP4.98
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.00
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-chloro-5-(cyclohexylmethylcarbamoyl)quinolin-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[6-chloro-5-(cyclohexylmethylcarbamoyl)quinolin-2-yl]piperidine-4-carboxylate (CID 68809358) is ethyl 1-[6-chloro-5-(cyclohexylmethylcarbamoyl)quinolin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-chloro-5-(cyclohexylmethylcarbamoyl)quinolin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[6-chloro-5-(cyclohexylmethylcarbamoyl)quinolin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ccc3c(C(=O)NCC4CCCCC4)c(Cl)ccc3n2)CC1.
What is the InChIKey of ethyl 1-[6-chloro-5-(cyclohexylmethylcarbamoyl)quinolin-2-yl]piperidine-4-carboxylate?
The InChIKey is AFHLVEOZKDGMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O3/c1-2-32-25(31)18-12-14-29(15-13-18)22-11-8-19-21(28-22)10-9-20(26)23(19)24(30)27-16-17-6-4-3-5-7-17/h8-11,17-18H,2-7,12-16H2,1H3,(H,27,30).
What are the key properties of ethyl 1-[6-chloro-5-(cyclohexylmethylcarbamoyl)quinolin-2-yl]piperidine-4-carboxylate?
ethyl 1-[6-chloro-5-(cyclohexylmethylcarbamoyl)quinolin-2-yl]piperidine-4-carboxylate has a molecular weight of 458.00 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-chloro-5-(cyclohexylmethylcarbamoyl)quinolin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 68809358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).