[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate

C27H29ClN2O5 — CID 46641953

IUPAC[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate
SMILESCN(C(=O)COC(=O)Cc1ccc(N2CCCC2=O)cc1)C1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C27H29ClN2O5/c1-29(27(15-5-4-9-23(27)31)21-7-2-3-8-22(21)28)25(33)18-35-26(34)17-19-11-13-20(14-12-19)30-16-6-10-24(30)32/h2-3,7-8,11-14H,4-6,9-10,15-18H2,1H3
InChIKeyCKLPLUTVRDMMLL-UHFFFAOYSA-N
MW496.99 g/mol
LogP4.05
Rot. Bonds7

About [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate

[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate (PubChem CID 46641953) has the molecular formula C27H29ClN2O5 and a molecular weight of 496.99 g/mol. Its IUPAC name is [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate.

Molecular Properties

Compound Name[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate
PubChem CID46641953
Molecular FormulaC27H29ClN2O5
Molecular Weight496.99 g/mol
Exact Mass496.18
IUPAC Name[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate
SMILESCN(C(=O)COC(=O)Cc1ccc(N2CCCC2=O)cc1)C1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C27H29ClN2O5/c1-29(27(15-5-4-9-23(27)31)21-7-2-3-8-22(21)28)25(33)18-35-26(34)17-19-11-13-20(14-12-19)30-16-6-10-24(30)32/h2-3,7-8,11-14H,4-6,9-10,15-18H2,1H3
InChIKeyCKLPLUTVRDMMLL-UHFFFAOYSA-N
XLogP4.05
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.99
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate?
The IUPAC name of [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate (CID 46641953) is [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate.
What is the SMILES notation for [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate?
The canonical SMILES for [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate is CN(C(=O)COC(=O)Cc1ccc(N2CCCC2=O)cc1)C1(c2ccccc2Cl)CCCCC1=O.
What is the InChIKey of [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate?
The InChIKey is CKLPLUTVRDMMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O5/c1-29(27(15-5-4-9-23(27)31)21-7-2-3-8-22(21)28)25(33)18-35-26(34)17-19-11-13-20(14-12-19)30-16-6-10-24(30)32/h2-3,7-8,11-14H,4-6,9-10,15-18H2,1H3.
What are the key properties of [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate?
[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate has a molecular weight of 496.99 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate is sourced from PubChem (CID 46641953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).