4-[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanamide

C19H27N3O5S — CID 70732252

IUPAC4-[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanamide
SMILESCOC[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)CCN(C(=O)CCC(N)=O)C2
InChIInChI=1S/C19H27N3O5S/c1-27-13-16-3-2-9-22(16)28(25,26)17-5-4-15-12-21(10-8-14(15)11-17)19(24)7-6-18(20)23/h4-5,11,16H,2-3,6-10,12-13H2,1H3,(H2,20,23)/t16-/m1/s1
InChIKeyMIOYMTBQBGWXQM-MRXNPFEDSA-N
MW409.51 g/mol
LogP0.64
Rot. Bonds7

About 4-[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanamide

4-[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanamide (PubChem CID 70732252) has the molecular formula C19H27N3O5S and a molecular weight of 409.51 g/mol. Its IUPAC name is 4-[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanamide.

Molecular Properties

Compound Name4-[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanamide
PubChem CID70732252
Molecular FormulaC19H27N3O5S
Molecular Weight409.51 g/mol
Exact Mass409.17
IUPAC Name4-[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanamide
SMILESCOC[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)CCN(C(=O)CCC(N)=O)C2
InChIInChI=1S/C19H27N3O5S/c1-27-13-16-3-2-9-22(16)28(25,26)17-5-4-15-12-21(10-8-14(15)11-17)19(24)7-6-18(20)23/h4-5,11,16H,2-3,6-10,12-13H2,1H3,(H2,20,23)/t16-/m1/s1
InChIKeyMIOYMTBQBGWXQM-MRXNPFEDSA-N
XLogP0.64
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(methoxymethyl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)pyrrolidine
CID 110869990
[7-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone
CID 70743423
2-ethylsulfonyl-7-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinoline
CID 98774559
1-(3,4-dichlorophenyl)sulfonyl-2-(methoxymethyl)pyrrolidine
CID 3718020
N-[2-chloro-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]acetamide
CID 74226134
4-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 3695622
(2S)-2-(methoxymethyl)-1-(4-phenylphenyl)sulfonylpyrrolidine
CID 74224270
3,3-dichloro-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-1H-indol-2-one
CID 70342438
1-(azepan-1-yl)-4-[5-(2-ethylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]butane-1,4-dione
CID 53025613
[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-2-yl]methanol
CID 43574439
[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-2-yl]methanol
CID 43574426
6-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
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Frequently Asked Questions

What is the IUPAC name of 4-[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanamide?
The IUPAC name of 4-[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanamide (CID 70732252) is 4-[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanamide.
What is the SMILES notation for 4-[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanamide?
The canonical SMILES for 4-[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanamide is COC[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)CCN(C(=O)CCC(N)=O)C2.
What is the InChIKey of 4-[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanamide?
The InChIKey is MIOYMTBQBGWXQM-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H27N3O5S/c1-27-13-16-3-2-9-22(16)28(25,26)17-5-4-15-12-21(10-8-14(15)11-17)19(24)7-6-18(20)23/h4-5,11,16H,2-3,6-10,12-13H2,1H3,(H2,20,23)/t16-/m1/s1.
What are the key properties of 4-[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanamide?
4-[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanamide has a molecular weight of 409.51 g/mol, XLogP of 0.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanamide is sourced from PubChem (CID 70732252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).