[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzoate

C25H33N3O5S — CID 42983998

IUPAC[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzoate
SMILESCc1cc(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCCC2)c(C)n1C
InChIInChI=1S/C25H33N3O5S/c1-18-15-21(19(2)26(18)3)24(29)17-33-25(30)22-16-20(9-10-23(22)27-11-7-8-12-27)34(31,32)28-13-5-4-6-14-28/h9-10,15-16H,4-8,11-14,17H2,1-3H3
InChIKeyNHYIAELEWFDIFI-UHFFFAOYSA-N
MW487.62 g/mol
LogP3.46
Rot. Bonds7

About [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzoate

[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzoate (PubChem CID 42983998) has the molecular formula C25H33N3O5S and a molecular weight of 487.62 g/mol. Its IUPAC name is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzoate
PubChem CID42983998
Molecular FormulaC25H33N3O5S
Molecular Weight487.62 g/mol
Exact Mass487.21
IUPAC Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzoate
SMILESCc1cc(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCCC2)c(C)n1C
InChIInChI=1S/C25H33N3O5S/c1-18-15-21(19(2)26(18)3)24(29)17-33-25(30)22-16-20(9-10-23(22)27-11-7-8-12-27)34(31,32)28-13-5-4-6-14-28/h9-10,15-16H,4-8,11-14,17H2,1-3H3
InChIKeyNHYIAELEWFDIFI-UHFFFAOYSA-N
XLogP3.46
TPSA88.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.62
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-fluorophenyl)-2-oxoethyl] 5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzoate
CID 42988770
[2-[di(propan-2-yl)amino]-2-oxoethyl] 5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzoate
CID 42983796
2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 7595413
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzoate
CID 42983997
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 5203768
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 5228524
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
CID 46791995
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 29352395
2-ethoxyethyl 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate
CID 55355273
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 5-morpholin-4-ylsulfonyl-2-piperidin-1-ylbenzoate
CID 41124338
azepan-1-yl-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 112759512
(2-oxo-2-piperidin-1-ylethyl) 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2347384

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzoate?
The IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzoate (CID 42983998) is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzoate?
The canonical SMILES for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzoate is Cc1cc(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCCC2)c(C)n1C.
What is the InChIKey of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzoate?
The InChIKey is NHYIAELEWFDIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O5S/c1-18-15-21(19(2)26(18)3)24(29)17-33-25(30)22-16-20(9-10-23(22)27-11-7-8-12-27)34(31,32)28-13-5-4-6-14-28/h9-10,15-16H,4-8,11-14,17H2,1-3H3.
What are the key properties of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzoate?
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzoate has a molecular weight of 487.62 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 42983998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).