3,4-dihydro-1H-isoquinolin-2-yl-[1-[[5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone

C28H31N3O5S — CID 20858470

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[1-[[5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone
SMILESCOc1ccc(/C=C\c2onc(C)c2S(=O)(=O)N2CCC(C(=O)N3CCc4ccccc4C3)CC2)cc1
InChIInChI=1S/C28H31N3O5S/c1-20-27(26(36-29-20)12-9-21-7-10-25(35-2)11-8-21)37(33,34)31-17-14-23(15-18-31)28(32)30-16-13-22-5-3-4-6-24(22)19-30/h3-12,23H,13-19H2,1-2H3/b12-9-
InChIKeyMWADOAYNIBHRII-XFXZXTDPSA-N
MW521.64 g/mol
LogP4.15
Rot. Bonds6

About 3,4-dihydro-1H-isoquinolin-2-yl-[1-[[5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[1-[[5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone (PubChem CID 20858470) has the molecular formula C28H31N3O5S and a molecular weight of 521.64 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[1-[[5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[1-[[5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone
PubChem CID20858470
Molecular FormulaC28H31N3O5S
Molecular Weight521.64 g/mol
Exact Mass521.20
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[1-[[5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone
SMILESCOc1ccc(/C=C\c2onc(C)c2S(=O)(=O)N2CCC(C(=O)N3CCc4ccccc4C3)CC2)cc1
InChIInChI=1S/C28H31N3O5S/c1-20-27(26(36-29-20)12-9-21-7-10-25(35-2)11-8-21)37(33,34)31-17-14-23(15-18-31)28(32)30-16-13-22-5-3-4-6-24(22)19-30/h3-12,23H,13-19H2,1-2H3/b12-9-
InChIKeyMWADOAYNIBHRII-XFXZXTDPSA-N
XLogP4.15
TPSA92.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.64
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[[5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 20858469
[1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 20969689
N-(2,5-dimethylphenyl)-1-[[5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
CID 20858471
[1-[[5-[(E)-2-(2-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 20969723
(2-methyl-2,3-dihydroindol-1-yl)-[1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone
CID 46351487
[4-(3-chlorophenyl)piperazin-1-yl]-[1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone
CID 46351429
[1-[[3-methyl-5-[2-(3-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 71830069
[1-[[3-methyl-5-[(E)-2-thiophen-2-ylethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 20969722
[(2R)-2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl]-[1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone
CID 98333601
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-methoxyphenyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 20858866
methyl 4-[[1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carbonyl]amino]benzoate
CID 46351505
N-cycloheptyl-1-[[5-[(E)-2-(3-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
CID 20969749

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-[[5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-[[5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone (CID 20858470) is 3,4-dihydro-1H-isoquinolin-2-yl-[1-[[5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[1-[[5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[1-[[5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone is COc1ccc(/C=C\c2onc(C)c2S(=O)(=O)N2CCC(C(=O)N3CCc4ccccc4C3)CC2)cc1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[1-[[5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone?
The InChIKey is MWADOAYNIBHRII-XFXZXTDPSA-N. The full InChI is InChI=1S/C28H31N3O5S/c1-20-27(26(36-29-20)12-9-21-7-10-25(35-2)11-8-21)37(33,34)31-17-14-23(15-18-31)28(32)30-16-13-22-5-3-4-6-24(22)19-30/h3-12,23H,13-19H2,1-2H3/b12-9-.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[1-[[5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[1-[[5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone has a molecular weight of 521.64 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[1-[[5-[(Z)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone is sourced from PubChem (CID 20858470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).