[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate

C25H32N2O6S — CID 3876970

IUPAC[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
SMILESCc1cc(C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c(C)n1CC1CCCO1
InChIInChI=1S/C25H32N2O6S/c1-18-15-23(19(2)27(18)16-21-7-6-14-32-21)24(28)17-33-25(29)20-8-10-22(11-9-20)34(30,31)26-12-4-3-5-13-26/h8-11,15,21H,3-7,12-14,16-17H2,1-2H3
InChIKeyHHTVTPOTGOIFCY-UHFFFAOYSA-N
MW488.61 g/mol
LogP3.50
Rot. Bonds8

About [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate

[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate (PubChem CID 3876970) has the molecular formula C25H32N2O6S and a molecular weight of 488.61 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
PubChem CID3876970
Molecular FormulaC25H32N2O6S
Molecular Weight488.61 g/mol
Exact Mass488.20
IUPAC Name[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
SMILESCc1cc(C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c(C)n1CC1CCCO1
InChIInChI=1S/C25H32N2O6S/c1-18-15-23(19(2)27(18)16-21-7-6-14-32-21)24(28)17-33-25(29)20-8-10-22(11-9-20)34(30,31)26-12-4-3-5-13-26/h8-11,15,21H,3-7,12-14,16-17H2,1-2H3
InChIKeyHHTVTPOTGOIFCY-UHFFFAOYSA-N
XLogP3.50
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate (CID 3876970) is [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate is Cc1cc(C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c(C)n1CC1CCCO1.
What is the InChIKey of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate?
The InChIKey is HHTVTPOTGOIFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O6S/c1-18-15-23(19(2)27(18)16-21-7-6-14-32-21)24(28)17-33-25(29)20-8-10-22(11-9-20)34(30,31)26-12-4-3-5-13-26/h8-11,15,21H,3-7,12-14,16-17H2,1-2H3.
What are the key properties of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate?
[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate has a molecular weight of 488.61 g/mol, XLogP of 3.50, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 3876970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).