1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-[(4-methoxyphenyl)methyl]amino]ethanone

C23H28N2O4S — CID 35030324

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-[(4-methoxyphenyl)methyl]amino]ethanone
SMILESCOc1ccc(CN(CC(=O)N2CCc3ccccc3C2)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C23H28N2O4S/c1-29-22-8-6-18(7-9-22)14-25(21-11-13-30(27,28)17-21)16-23(26)24-12-10-19-4-2-3-5-20(19)15-24/h2-9,21H,10-17H2,1H3/t21-/m0/s1
InChIKeyWWDUDWCZQGBZJR-NRFANRHFSA-N
MW428.55 g/mol
LogP2.27
Rot. Bonds6

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-[(4-methoxyphenyl)methyl]amino]ethanone

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-[(4-methoxyphenyl)methyl]amino]ethanone (PubChem CID 35030324) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-[(4-methoxyphenyl)methyl]amino]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-[(4-methoxyphenyl)methyl]amino]ethanone
PubChem CID35030324
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-[(4-methoxyphenyl)methyl]amino]ethanone
SMILESCOc1ccc(CN(CC(=O)N2CCc3ccccc3C2)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C23H28N2O4S/c1-29-22-8-6-18(7-9-22)14-25(21-11-13-30(27,28)17-21)16-23(26)24-12-10-19-4-2-3-5-20(19)15-24/h2-9,21H,10-17H2,1H3/t21-/m0/s1
InChIKeyWWDUDWCZQGBZJR-NRFANRHFSA-N
XLogP2.27
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 27082850
2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-1-pyrrolidin-1-ylethanone
CID 78826539
2-[[(3S)-1,1-dioxothiolan-3-yl]-[(4-methoxyphenyl)methyl]amino]-N,N-di(propan-2-yl)acetamide
CID 35031781
N-(cyclopropylcarbamoyl)-2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]acetamide
CID 46595521
2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-1-(2,3-dihydroindol-1-yl)ethanone
CID 8770055
N-(cyclohexylmethyl)-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 55446420
2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-N-(2-methylbutan-2-yl)acetamide
CID 51260857
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-methoxyphenyl)methyl-methylamino]-N-phenylacetamide
CID 8793233
(3S)-N-[(2,3-difluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 35034403
1-N-(1,1-dioxothiolan-3-yl)-1-N-[(4-methoxyphenyl)methyl]-2-methylpropane-1,2-diamine
CID 120847480
3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one
CID 97203723
2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 46595628

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-[(4-methoxyphenyl)methyl]amino]ethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-[(4-methoxyphenyl)methyl]amino]ethanone (CID 35030324) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-[(4-methoxyphenyl)methyl]amino]ethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-[(4-methoxyphenyl)methyl]amino]ethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-[(4-methoxyphenyl)methyl]amino]ethanone is COc1ccc(CN(CC(=O)N2CCc3ccccc3C2)[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-[(4-methoxyphenyl)methyl]amino]ethanone?
The InChIKey is WWDUDWCZQGBZJR-NRFANRHFSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-29-22-8-6-18(7-9-22)14-25(21-11-13-30(27,28)17-21)16-23(26)24-12-10-19-4-2-3-5-20(19)15-24/h2-9,21H,10-17H2,1H3/t21-/m0/s1.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-[(4-methoxyphenyl)methyl]amino]ethanone?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-[(4-methoxyphenyl)methyl]amino]ethanone has a molecular weight of 428.55 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-[(4-methoxyphenyl)methyl]amino]ethanone is sourced from PubChem (CID 35030324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).