N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-(3-methylsulfonylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide

C25H31FN2O5S — CID 140774071

IUPACN-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-(3-methylsulfonylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCOc1ccc2c(c1)CCN(C(=O)CCS(C)(=O)=O)C2C(=O)Nc1ccc(C(C)(C)C)c(F)c1
InChIInChI=1S/C25H31FN2O5S/c1-25(2,3)20-9-6-17(15-21(20)26)27-24(30)23-19-8-7-18(33-4)14-16(19)10-12-28(23)22(29)11-13-34(5,31)32/h6-9,14-15,23H,10-13H2,1-5H3,(H,27,30)
InChIKeyJOHCHLYXLRVOCI-UHFFFAOYSA-N
MW490.60 g/mol
LogP3.63
Rot. Bonds6

About N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-(3-methylsulfonylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide

N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-(3-methylsulfonylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 140774071) has the molecular formula C25H31FN2O5S and a molecular weight of 490.60 g/mol. Its IUPAC name is N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-(3-methylsulfonylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-(3-methylsulfonylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
PubChem CID140774071
Molecular FormulaC25H31FN2O5S
Molecular Weight490.60 g/mol
Exact Mass490.19
IUPAC NameN-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-(3-methylsulfonylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCOc1ccc2c(c1)CCN(C(=O)CCS(C)(=O)=O)C2C(=O)Nc1ccc(C(C)(C)C)c(F)c1
InChIInChI=1S/C25H31FN2O5S/c1-25(2,3)20-9-6-17(15-21(20)26)27-24(30)23-19-8-7-18(33-4)14-16(19)10-12-28(23)22(29)11-13-34(5,31)32/h6-9,14-15,23H,10-13H2,1-5H3,(H,27,30)
InChIKeyJOHCHLYXLRVOCI-UHFFFAOYSA-N
XLogP3.63
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-1-[(4-tert-butyl-3-fluorophenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 121316403
1-[(1R)-1-[2-(4-tert-butyl-3-fluorophenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylsulfonylpropan-1-one
CID 157413195
(1R)-N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-[2-(6-oxopyrimidin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 121316441
N-(4-tert-butyl-3-fluorophenyl)-2-[2-(2,6-dioxopiperidin-4-yl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 140774156
N-(4-tert-butyl-3-fluorophenyl)-2-[2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 140774056
(1R)-N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-[2-(3-oxo-1,2-oxazol-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 121316298
N-(4-tert-butyl-3,5-difluorophenyl)-2-(2-cyanoacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 140774187
5-[1-[(4-tert-butyl-3,5-difluorophenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxy-5-oxopentanoic acid
CID 121321127
5-[(1R)-1-[[4-[ethyl(dimethyl)-λ4-sulfanyl]-3,5-difluorophenyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid
CID 126615058
tert-butyl 1-[(4-tert-butyl-3-chlorophenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121316397
1-[(1R)-1-[2-(4-tert-butyl-3-fluorophenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxypropan-1-one
CID 159943081
2-[3-[1-[[3-fluoro-4-(trimethyl-λ4-sulfanyl)phenyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetic acid
CID 129132913

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-(3-methylsulfonylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The IUPAC name of N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-(3-methylsulfonylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 140774071) is N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-(3-methylsulfonylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide.
What is the SMILES notation for N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-(3-methylsulfonylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The canonical SMILES for N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-(3-methylsulfonylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide is COc1ccc2c(c1)CCN(C(=O)CCS(C)(=O)=O)C2C(=O)Nc1ccc(C(C)(C)C)c(F)c1.
What is the InChIKey of N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-(3-methylsulfonylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The InChIKey is JOHCHLYXLRVOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O5S/c1-25(2,3)20-9-6-17(15-21(20)26)27-24(30)23-19-8-7-18(33-4)14-16(19)10-12-28(23)22(29)11-13-34(5,31)32/h6-9,14-15,23H,10-13H2,1-5H3,(H,27,30).
What are the key properties of N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-(3-methylsulfonylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-(3-methylsulfonylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 490.60 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-(3-methylsulfonylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 140774071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).