N-cyclopropyl-3-fluoro-5-[4-[[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide

C35H39FN4O5S — CID 67977644

IUPACN-cyclopropyl-3-fluoro-5-[4-[[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide
SMILESCc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc2c(=O)n(Cc3ccc(S(C)(=O)=O)cc3)cc(CN3CCN(C)C(CO)C3)c2c1
InChIInChI=1S/C35H39FN4O5S/c1-22-31(15-25(16-33(22)36)34(42)37-27-7-8-27)24-6-11-30-32(14-24)26(18-39-13-12-38(2)28(20-39)21-41)19-40(35(30)43)17-23-4-9-29(10-5-23)46(3,44)45/h4-6,9-11,14-16,19,27-28,41H,7-8,12-13,17-18,20-21H2,1-3H3,(H,37,42)
InChIKeyCOSOWLGRTBVGQW-UHFFFAOYSA-N
MW646.79 g/mol
LogP3.57
Rot. Bonds9

About N-cyclopropyl-3-fluoro-5-[4-[[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide

N-cyclopropyl-3-fluoro-5-[4-[[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide (PubChem CID 67977644) has the molecular formula C35H39FN4O5S and a molecular weight of 646.79 g/mol. Its IUPAC name is N-cyclopropyl-3-fluoro-5-[4-[[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-3-fluoro-5-[4-[[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide
PubChem CID67977644
Molecular FormulaC35H39FN4O5S
Molecular Weight646.79 g/mol
Exact Mass646.26
IUPAC NameN-cyclopropyl-3-fluoro-5-[4-[[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide
SMILESCc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc2c(=O)n(Cc3ccc(S(C)(=O)=O)cc3)cc(CN3CCN(C)C(CO)C3)c2c1
InChIInChI=1S/C35H39FN4O5S/c1-22-31(15-25(16-33(22)36)34(42)37-27-7-8-27)24-6-11-30-32(14-24)26(18-39-13-12-38(2)28(20-39)21-41)19-40(35(30)43)17-23-4-9-29(10-5-23)46(3,44)45/h4-6,9-11,14-16,19,27-28,41H,7-8,12-13,17-18,20-21H2,1-3H3,(H,37,42)
InChIKeyCOSOWLGRTBVGQW-UHFFFAOYSA-N
XLogP3.57
TPSA111.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.79
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-cyclopropyl-3-fluoro-5-[4-[[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide with MolForge

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Related Compounds

N-cyclopropyl-3-[2-(cyclopropylmethyl)-4-[[(3S)-3-ethylpiperazin-1-yl]methyl]-1-oxoisoquinolin-6-yl]-5-fluoro-4-methylbenzamide
CID 25020404
3-[4-[[(3S)-3-aminopiperidin-1-yl]methyl]-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide
CID 67391017
N-cyclopropyl-3-fluoro-5-[2-[2-(hydroxymethyl)-2-methylbutyl]-4-[[(3S)-3-methylpiperazin-1-yl]methyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide
CID 67135396
tert-butyl 4-[[6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxoisoquinolin-4-yl]methyl]-3-methylpiperazine-1-carboxylate
CID 67391570
[1-[6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-2-(cyclopropylmethyl)-1-oxoisoquinolin-4-yl]sulfonylpiperidin-4-yl]carbamic acid
CID 67391023
N-cyclopropyl-3-fluoro-5-[2-[[1-(hydroxymethyl)cyclopropyl]methyl]-1-oxo-4-piperidin-4-ylsulfanylisoquinolin-6-yl]-4-methylbenzamide
CID 67390440
N-cyclopropyl-3-fluoro-5-[2-(3-hydroxy-2,2-dimethylpropyl)-4-[[3-(hydroxymethyl)piperazin-1-yl]-methylidene-oxo-λ6-sulfanyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide
CID 143969001
3-[2-benzyl-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1-oxoisoquinolin-6-yl]-N-cyclopropyl-4-methylbenzamide
CID 25020620
3-[4-[1-(4-amino-4-methylpiperidin-1-yl)prop-2-enyl]-2-(3-hydroxy-2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide
CID 143968997
4-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-oxoisoquinolin-4-yl]sulfinylpiperidine-1-carboxylic acid
CID 67391495
tert-butyl 4-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-oxoisoquinolin-4-yl]sulfinylpiperidine-1-carboxylate
CID 86640973
N-cyclopropyl-3-(1-ethylsulfonylindazol-5-yl)-5-fluoro-4-methylbenzamide
CID 58656518

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-fluoro-5-[4-[[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide?
The IUPAC name of N-cyclopropyl-3-fluoro-5-[4-[[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide (CID 67977644) is N-cyclopropyl-3-fluoro-5-[4-[[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-3-fluoro-5-[4-[[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide?
The canonical SMILES for N-cyclopropyl-3-fluoro-5-[4-[[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide is Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc2c(=O)n(Cc3ccc(S(C)(=O)=O)cc3)cc(CN3CCN(C)C(CO)C3)c2c1.
What is the InChIKey of N-cyclopropyl-3-fluoro-5-[4-[[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide?
The InChIKey is COSOWLGRTBVGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN4O5S/c1-22-31(15-25(16-33(22)36)34(42)37-27-7-8-27)24-6-11-30-32(14-24)26(18-39-13-12-38(2)28(20-39)21-41)19-40(35(30)43)17-23-4-9-29(10-5-23)46(3,44)45/h4-6,9-11,14-16,19,27-28,41H,7-8,12-13,17-18,20-21H2,1-3H3,(H,37,42).
What are the key properties of N-cyclopropyl-3-fluoro-5-[4-[[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide?
N-cyclopropyl-3-fluoro-5-[4-[[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide has a molecular weight of 646.79 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-fluoro-5-[4-[[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide is sourced from PubChem (CID 67977644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).