methyl 4-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate

C21H25N3O5S — CID 53004013

IUPACmethyl 4-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)N2CCc3ccccc3C2)cn1C
InChIInChI=1S/C21H25N3O5S/c1-22-14-17(12-19(22)21(26)29-2)30(27,28)24-10-5-8-18(24)20(25)23-11-9-15-6-3-4-7-16(15)13-23/h3-4,6-7,12,14,18H,5,8-11,13H2,1-2H3
InChIKeyLMIHXFOBCKAERP-UHFFFAOYSA-N
MW431.51 g/mol
LogP1.55
Rot. Bonds4

About methyl 4-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate

methyl 4-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate (PubChem CID 53004013) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is methyl 4-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
PubChem CID53004013
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Namemethyl 4-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)N2CCc3ccccc3C2)cn1C
InChIInChI=1S/C21H25N3O5S/c1-22-14-17(12-19(22)21(26)29-2)30(27,28)24-10-5-8-18(24)20(25)23-11-9-15-6-3-4-7-16(15)13-23/h3-4,6-7,12,14,18H,5,8-11,13H2,1-2H3
InChIKeyLMIHXFOBCKAERP-UHFFFAOYSA-N
XLogP1.55
TPSA88.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 1-methyl-4-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
CID 53004018
methyl 1-methyl-4-[(2S)-2-(phenylcarbamoyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
CID 95063632
methyl 4-[2-(benzylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 53052082
methyl 4-[(2R)-2-(benzylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 95063629
methyl 4-[(2S)-2-[(2-ethylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 93052568
methyl 4-[(2R)-2-[(4-acetamidophenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 95063624
methyl 4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-1-methylpyrrole-2-carboxylate
CID 92722770
methyl 4-[(2R)-2-(cycloheptylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 95063581
methyl 1-methyl-4-[(2R)-2-(naphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
CID 95063627
methyl 1-methyl-4-[2-[(4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
CID 53052080
methyl 1-methyl-4-[(2R)-2-[(3-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
CID 93052628
methyl 4-[2-[(3,5-dimethylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 53052068

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate (CID 53004013) is methyl 4-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate is COC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)N2CCc3ccccc3C2)cn1C.
What is the InChIKey of methyl 4-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
The InChIKey is LMIHXFOBCKAERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-22-14-17(12-19(22)21(26)29-2)30(27,28)24-10-5-8-18(24)20(25)23-11-9-15-6-3-4-7-16(15)13-23/h3-4,6-7,12,14,18H,5,8-11,13H2,1-2H3.
What are the key properties of methyl 4-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
methyl 4-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate has a molecular weight of 431.51 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 53004013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).