N-cyclopropyl-3-fluoro-5-[2-[[1-(hydroxymethyl)cyclopropyl]methyl]-1-oxo-4-piperidin-4-ylsulfanylisoquinolin-6-yl]-4-methylbenzamide

C30H34FN3O3S — CID 67390440

IUPACN-cyclopropyl-3-fluoro-5-[2-[[1-(hydroxymethyl)cyclopropyl]methyl]-1-oxo-4-piperidin-4-ylsulfanylisoquinolin-6-yl]-4-methylbenzamide
SMILESCc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc2c(=O)n(CC3(CO)CC3)cc(SC3CCNCC3)c2c1
InChIInChI=1S/C30H34FN3O3S/c1-18-24(13-20(14-26(18)31)28(36)33-21-3-4-21)19-2-5-23-25(12-19)27(38-22-6-10-32-11-7-22)15-34(29(23)37)16-30(17-35)8-9-30/h2,5,12-15,21-22,32,35H,3-4,6-11,16-17H2,1H3,(H,33,36)
InChIKeyMCGMUYCNXLXPAS-UHFFFAOYSA-N
MW535.69 g/mol
LogP4.62
Rot. Bonds8

About N-cyclopropyl-3-fluoro-5-[2-[[1-(hydroxymethyl)cyclopropyl]methyl]-1-oxo-4-piperidin-4-ylsulfanylisoquinolin-6-yl]-4-methylbenzamide

N-cyclopropyl-3-fluoro-5-[2-[[1-(hydroxymethyl)cyclopropyl]methyl]-1-oxo-4-piperidin-4-ylsulfanylisoquinolin-6-yl]-4-methylbenzamide (PubChem CID 67390440) has the molecular formula C30H34FN3O3S and a molecular weight of 535.69 g/mol. Its IUPAC name is N-cyclopropyl-3-fluoro-5-[2-[[1-(hydroxymethyl)cyclopropyl]methyl]-1-oxo-4-piperidin-4-ylsulfanylisoquinolin-6-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-3-fluoro-5-[2-[[1-(hydroxymethyl)cyclopropyl]methyl]-1-oxo-4-piperidin-4-ylsulfanylisoquinolin-6-yl]-4-methylbenzamide
PubChem CID67390440
Molecular FormulaC30H34FN3O3S
Molecular Weight535.69 g/mol
Exact Mass535.23
IUPAC NameN-cyclopropyl-3-fluoro-5-[2-[[1-(hydroxymethyl)cyclopropyl]methyl]-1-oxo-4-piperidin-4-ylsulfanylisoquinolin-6-yl]-4-methylbenzamide
SMILESCc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc2c(=O)n(CC3(CO)CC3)cc(SC3CCNCC3)c2c1
InChIInChI=1S/C30H34FN3O3S/c1-18-24(13-20(14-26(18)31)28(36)33-21-3-4-21)19-2-5-23-25(12-19)27(38-22-6-10-32-11-7-22)15-34(29(23)37)16-30(17-35)8-9-30/h2,5,12-15,21-22,32,35H,3-4,6-11,16-17H2,1H3,(H,33,36)
InChIKeyMCGMUYCNXLXPAS-UHFFFAOYSA-N
XLogP4.62
TPSA83.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.69
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-fluoro-5-[2-[[1-(hydroxymethyl)cyclopropyl]methyl]-1-oxo-4-piperidin-4-ylsulfanylisoquinolin-6-yl]-4-methylbenzamide?
The IUPAC name of N-cyclopropyl-3-fluoro-5-[2-[[1-(hydroxymethyl)cyclopropyl]methyl]-1-oxo-4-piperidin-4-ylsulfanylisoquinolin-6-yl]-4-methylbenzamide (CID 67390440) is N-cyclopropyl-3-fluoro-5-[2-[[1-(hydroxymethyl)cyclopropyl]methyl]-1-oxo-4-piperidin-4-ylsulfanylisoquinolin-6-yl]-4-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-3-fluoro-5-[2-[[1-(hydroxymethyl)cyclopropyl]methyl]-1-oxo-4-piperidin-4-ylsulfanylisoquinolin-6-yl]-4-methylbenzamide?
The canonical SMILES for N-cyclopropyl-3-fluoro-5-[2-[[1-(hydroxymethyl)cyclopropyl]methyl]-1-oxo-4-piperidin-4-ylsulfanylisoquinolin-6-yl]-4-methylbenzamide is Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc2c(=O)n(CC3(CO)CC3)cc(SC3CCNCC3)c2c1.
What is the InChIKey of N-cyclopropyl-3-fluoro-5-[2-[[1-(hydroxymethyl)cyclopropyl]methyl]-1-oxo-4-piperidin-4-ylsulfanylisoquinolin-6-yl]-4-methylbenzamide?
The InChIKey is MCGMUYCNXLXPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN3O3S/c1-18-24(13-20(14-26(18)31)28(36)33-21-3-4-21)19-2-5-23-25(12-19)27(38-22-6-10-32-11-7-22)15-34(29(23)37)16-30(17-35)8-9-30/h2,5,12-15,21-22,32,35H,3-4,6-11,16-17H2,1H3,(H,33,36).
What are the key properties of N-cyclopropyl-3-fluoro-5-[2-[[1-(hydroxymethyl)cyclopropyl]methyl]-1-oxo-4-piperidin-4-ylsulfanylisoquinolin-6-yl]-4-methylbenzamide?
N-cyclopropyl-3-fluoro-5-[2-[[1-(hydroxymethyl)cyclopropyl]methyl]-1-oxo-4-piperidin-4-ylsulfanylisoquinolin-6-yl]-4-methylbenzamide has a molecular weight of 535.69 g/mol, XLogP of 4.62, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-fluoro-5-[2-[[1-(hydroxymethyl)cyclopropyl]methyl]-1-oxo-4-piperidin-4-ylsulfanylisoquinolin-6-yl]-4-methylbenzamide is sourced from PubChem (CID 67390440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).