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

C29H34FN3O4S — CID 67135397

IUPAC3-[2-(cyclopropylmethyl)-1-oxo-4-piperidin-4-ylsulfonylisoquinolin-6-yl]-5-fluoro-4-methyl-N-propylbenzamide
SMILESCCCNC(=O)c1cc(F)c(C)c(-c2ccc3c(=O)n(CC4CC4)cc(S(=O)(=O)C4CCNCC4)c3c2)c1
InChIInChI=1S/C29H34FN3O4S/c1-3-10-32-28(34)21-14-24(18(2)26(30)15-21)20-6-7-23-25(13-20)27(17-33(29(23)35)16-19-4-5-19)38(36,37)22-8-11-31-12-9-22/h6-7,13-15,17,19,22,31H,3-5,8-12,16H2,1-2H3,(H,32,34)
InChIKeyIFRZKRYZRMQVFC-UHFFFAOYSA-N
MW539.67 g/mol
LogP4.19
Rot. Bonds8

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

3-[2-(cyclopropylmethyl)-1-oxo-4-piperidin-4-ylsulfonylisoquinolin-6-yl]-5-fluoro-4-methyl-N-propylbenzamide (PubChem CID 67135397) 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-N-propylbenzamide.

Molecular Properties

Compound Name3-[2-(cyclopropylmethyl)-1-oxo-4-piperidin-4-ylsulfonylisoquinolin-6-yl]-5-fluoro-4-methyl-N-propylbenzamide
PubChem CID67135397
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-N-propylbenzamide
SMILESCCCNC(=O)c1cc(F)c(C)c(-c2ccc3c(=O)n(CC4CC4)cc(S(=O)(=O)C4CCNCC4)c3c2)c1
InChIInChI=1S/C29H34FN3O4S/c1-3-10-32-28(34)21-14-24(18(2)26(30)15-21)20-6-7-23-25(13-20)27(17-33(29(23)35)16-19-4-5-19)38(36,37)22-8-11-31-12-9-22/h6-7,13-15,17,19,22,31H,3-5,8-12,16H2,1-2H3,(H,32,34)
InChIKeyIFRZKRYZRMQVFC-UHFFFAOYSA-N
XLogP4.19
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.67
LogP ≤ 54.19
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-N-propylbenzamide?
The IUPAC name of 3-[2-(cyclopropylmethyl)-1-oxo-4-piperidin-4-ylsulfonylisoquinolin-6-yl]-5-fluoro-4-methyl-N-propylbenzamide (CID 67135397) is 3-[2-(cyclopropylmethyl)-1-oxo-4-piperidin-4-ylsulfonylisoquinolin-6-yl]-5-fluoro-4-methyl-N-propylbenzamide.
What is the SMILES notation for 3-[2-(cyclopropylmethyl)-1-oxo-4-piperidin-4-ylsulfonylisoquinolin-6-yl]-5-fluoro-4-methyl-N-propylbenzamide?
The canonical SMILES for 3-[2-(cyclopropylmethyl)-1-oxo-4-piperidin-4-ylsulfonylisoquinolin-6-yl]-5-fluoro-4-methyl-N-propylbenzamide is CCCNC(=O)c1cc(F)c(C)c(-c2ccc3c(=O)n(CC4CC4)cc(S(=O)(=O)C4CCNCC4)c3c2)c1.
What is the InChIKey of 3-[2-(cyclopropylmethyl)-1-oxo-4-piperidin-4-ylsulfonylisoquinolin-6-yl]-5-fluoro-4-methyl-N-propylbenzamide?
The InChIKey is IFRZKRYZRMQVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O4S/c1-3-10-32-28(34)21-14-24(18(2)26(30)15-21)20-6-7-23-25(13-20)27(17-33(29(23)35)16-19-4-5-19)38(36,37)22-8-11-31-12-9-22/h6-7,13-15,17,19,22,31H,3-5,8-12,16H2,1-2H3,(H,32,34).
What are the key properties of 3-[2-(cyclopropylmethyl)-1-oxo-4-piperidin-4-ylsulfonylisoquinolin-6-yl]-5-fluoro-4-methyl-N-propylbenzamide?
3-[2-(cyclopropylmethyl)-1-oxo-4-piperidin-4-ylsulfonylisoquinolin-6-yl]-5-fluoro-4-methyl-N-propylbenzamide has a molecular weight of 539.67 g/mol, XLogP of 4.19, 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-N-propylbenzamide is sourced from PubChem (CID 67135397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).