3-[2-(cyclopropylmethyl)-1-oxo-4-piperidin-4-ylsulfonylisoquinolin-6-yl]-5-fluoro-4-methyl-2-propylbenzamide

C29H34FN3O4S — CID 87283032

IUPAC3-[2-(cyclopropylmethyl)-1-oxo-4-piperidin-4-ylsulfonylisoquinolin-6-yl]-5-fluoro-4-methyl-2-propylbenzamide
SMILESCCCc1c(C(N)=O)cc(F)c(C)c1-c1ccc2c(=O)n(CC3CC3)cc(S(=O)(=O)C3CCNCC3)c2c1
InChIInChI=1S/C29H34FN3O4S/c1-3-4-21-24(28(31)34)14-25(30)17(2)27(21)19-7-8-22-23(13-19)26(16-33(29(22)35)15-18-5-6-18)38(36,37)20-9-11-32-12-10-20/h7-8,13-14,16,18,20,32H,3-6,9-12,15H2,1-2H3,(H2,31,34)
InChIKeyUTNPQESFQGTLJT-UHFFFAOYSA-N
MW539.67 g/mol
LogP4.10
Rot. Bonds8

About 3-[2-(cyclopropylmethyl)-1-oxo-4-piperidin-4-ylsulfonylisoquinolin-6-yl]-5-fluoro-4-methyl-2-propylbenzamide

3-[2-(cyclopropylmethyl)-1-oxo-4-piperidin-4-ylsulfonylisoquinolin-6-yl]-5-fluoro-4-methyl-2-propylbenzamide (PubChem CID 87283032) has the molecular formula C29H34FN3O4S and a molecular weight of 539.67 g/mol. Its IUPAC name is 3-[2-(cyclopropylmethyl)-1-oxo-4-piperidin-4-ylsulfonylisoquinolin-6-yl]-5-fluoro-4-methyl-2-propylbenzamide.

Molecular Properties

Compound Name3-[2-(cyclopropylmethyl)-1-oxo-4-piperidin-4-ylsulfonylisoquinolin-6-yl]-5-fluoro-4-methyl-2-propylbenzamide
PubChem CID87283032
Molecular FormulaC29H34FN3O4S
Molecular Weight539.67 g/mol
Exact Mass539.23
IUPAC Name3-[2-(cyclopropylmethyl)-1-oxo-4-piperidin-4-ylsulfonylisoquinolin-6-yl]-5-fluoro-4-methyl-2-propylbenzamide
SMILESCCCc1c(C(N)=O)cc(F)c(C)c1-c1ccc2c(=O)n(CC3CC3)cc(S(=O)(=O)C3CCNCC3)c2c1
InChIInChI=1S/C29H34FN3O4S/c1-3-4-21-24(28(31)34)14-25(30)17(2)27(21)19-7-8-22-23(13-19)26(16-33(29(22)35)15-18-5-6-18)38(36,37)20-9-11-32-12-10-20/h7-8,13-14,16,18,20,32H,3-6,9-12,15H2,1-2H3,(H2,31,34)
InChIKeyUTNPQESFQGTLJT-UHFFFAOYSA-N
XLogP4.10
TPSA111.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.67
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclopropylmethyl)-1-oxo-4-piperidin-4-ylsulfonylisoquinolin-6-yl]-5-fluoro-4-methyl-2-propylbenzamide?
The IUPAC name of 3-[2-(cyclopropylmethyl)-1-oxo-4-piperidin-4-ylsulfonylisoquinolin-6-yl]-5-fluoro-4-methyl-2-propylbenzamide (CID 87283032) is 3-[2-(cyclopropylmethyl)-1-oxo-4-piperidin-4-ylsulfonylisoquinolin-6-yl]-5-fluoro-4-methyl-2-propylbenzamide.
What is the SMILES notation for 3-[2-(cyclopropylmethyl)-1-oxo-4-piperidin-4-ylsulfonylisoquinolin-6-yl]-5-fluoro-4-methyl-2-propylbenzamide?
The canonical SMILES for 3-[2-(cyclopropylmethyl)-1-oxo-4-piperidin-4-ylsulfonylisoquinolin-6-yl]-5-fluoro-4-methyl-2-propylbenzamide is CCCc1c(C(N)=O)cc(F)c(C)c1-c1ccc2c(=O)n(CC3CC3)cc(S(=O)(=O)C3CCNCC3)c2c1.
What is the InChIKey of 3-[2-(cyclopropylmethyl)-1-oxo-4-piperidin-4-ylsulfonylisoquinolin-6-yl]-5-fluoro-4-methyl-2-propylbenzamide?
The InChIKey is UTNPQESFQGTLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O4S/c1-3-4-21-24(28(31)34)14-25(30)17(2)27(21)19-7-8-22-23(13-19)26(16-33(29(22)35)15-18-5-6-18)38(36,37)20-9-11-32-12-10-20/h7-8,13-14,16,18,20,32H,3-6,9-12,15H2,1-2H3,(H2,31,34).
What are the key properties of 3-[2-(cyclopropylmethyl)-1-oxo-4-piperidin-4-ylsulfonylisoquinolin-6-yl]-5-fluoro-4-methyl-2-propylbenzamide?
3-[2-(cyclopropylmethyl)-1-oxo-4-piperidin-4-ylsulfonylisoquinolin-6-yl]-5-fluoro-4-methyl-2-propylbenzamide has a molecular weight of 539.67 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclopropylmethyl)-1-oxo-4-piperidin-4-ylsulfonylisoquinolin-6-yl]-5-fluoro-4-methyl-2-propylbenzamide is sourced from PubChem (CID 87283032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).