ethyl 2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]acetate

C25H34N2O5S — CID 45255637

IUPACethyl 2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(Cc2ccccc2S(=O)(=O)N2CCOCC2)c2c1CCCCC2
InChIInChI=1S/C25H34N2O5S/c1-3-32-25(28)18-27-19(2)22(21-10-5-4-6-11-23(21)27)17-20-9-7-8-12-24(20)33(29,30)26-13-15-31-16-14-26/h7-9,12H,3-6,10-11,13-18H2,1-2H3
InChIKeyQOUQGSINMNQIAV-UHFFFAOYSA-N
MW474.62 g/mol
LogP3.24
Rot. Bonds7

About ethyl 2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]acetate

ethyl 2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]acetate (PubChem CID 45255637) has the molecular formula C25H34N2O5S and a molecular weight of 474.62 g/mol. Its IUPAC name is ethyl 2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]acetate
PubChem CID45255637
Molecular FormulaC25H34N2O5S
Molecular Weight474.62 g/mol
Exact Mass474.22
IUPAC Nameethyl 2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(Cc2ccccc2S(=O)(=O)N2CCOCC2)c2c1CCCCC2
InChIInChI=1S/C25H34N2O5S/c1-3-32-25(28)18-27-19(2)22(21-10-5-4-6-11-23(21)27)17-20-9-7-8-12-24(20)33(29,30)26-13-15-31-16-14-26/h7-9,12H,3-6,10-11,13-18H2,1-2H3
InChIKeyQOUQGSINMNQIAV-UHFFFAOYSA-N
XLogP3.24
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.62
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]acetate?
The IUPAC name of ethyl 2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]acetate (CID 45255637) is ethyl 2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]acetate?
The canonical SMILES for ethyl 2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]acetate is CCOC(=O)Cn1c(C)c(Cc2ccccc2S(=O)(=O)N2CCOCC2)c2c1CCCCC2.
What is the InChIKey of ethyl 2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]acetate?
The InChIKey is QOUQGSINMNQIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O5S/c1-3-32-25(28)18-27-19(2)22(21-10-5-4-6-11-23(21)27)17-20-9-7-8-12-24(20)33(29,30)26-13-15-31-16-14-26/h7-9,12H,3-6,10-11,13-18H2,1-2H3.
What are the key properties of ethyl 2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]acetate?
ethyl 2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]acetate has a molecular weight of 474.62 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]acetate is sourced from PubChem (CID 45255637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).