ethyl 4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate

C24H31N3O5S — CID 46336052

IUPACethyl 4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCCC(C(=O)N2CCc3ccccc3C2)C1
InChIInChI=1S/C24H31N3O5S/c1-4-32-24(29)21-16(2)25-17(3)22(21)33(30,31)27-12-7-10-20(15-27)23(28)26-13-11-18-8-5-6-9-19(18)14-26/h5-6,8-9,20,25H,4,7,10-15H2,1-3H3
InChIKeyQFPRHFMZZVSYJS-UHFFFAOYSA-N
MW473.60 g/mol
LogP2.79
Rot. Bonds5

About ethyl 4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate

ethyl 4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 46336052) has the molecular formula C24H31N3O5S and a molecular weight of 473.60 g/mol. Its IUPAC name is ethyl 4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID46336052
Molecular FormulaC24H31N3O5S
Molecular Weight473.60 g/mol
Exact Mass473.20
IUPAC Nameethyl 4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCCC(C(=O)N2CCc3ccccc3C2)C1
InChIInChI=1S/C24H31N3O5S/c1-4-32-24(29)21-16(2)25-17(3)22(21)33(30,31)27-12-7-10-20(15-27)23(28)26-13-11-18-8-5-6-9-19(18)14-26/h5-6,8-9,20,25H,4,7,10-15H2,1-3H3
InChIKeyQFPRHFMZZVSYJS-UHFFFAOYSA-N
XLogP2.79
TPSA99.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 2,5-dimethyl-4-[3-[(3-methylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate
CID 20938336
[(3S)-1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 41123423
ethyl 4-[(3S)-3-[(2,4-dimethoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 92502015
ethyl 4-[3-[(2,4-dimethoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 20938297
ethyl 4-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 92502025
ethyl 1,2,5-trimethyl-4-[3-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate
CID 22586061
ethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 20923333
ethyl 2,5-dimethyl-4-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate
CID 20938255
ethyl 1,2,5-trimethyl-4-[(3S)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate
CID 92502426
(2S)-7-[(3R)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 99734531
3,4-dihydro-1H-isoquinolin-2-yl-[1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidin-3-yl]methanone
CID 53079172
ethyl 1-ethyl-2,5-dimethyl-4-[(3S)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate
CID 92502500

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate (CID 46336052) is ethyl 4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCCC(C(=O)N2CCc3ccccc3C2)C1.
What is the InChIKey of ethyl 4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is QFPRHFMZZVSYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5S/c1-4-32-24(29)21-16(2)25-17(3)22(21)33(30,31)27-12-7-10-20(15-27)23(28)26-13-11-18-8-5-6-9-19(18)14-26/h5-6,8-9,20,25H,4,7,10-15H2,1-3H3.
What are the key properties of ethyl 4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 473.60 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 46336052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).