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

C29H32FN3O4S — CID 59285283

IUPACN-cyclopropyl-3-[2-(cyclopropylmethyl)-1-oxo-4-piperidin-4-ylsulfonylisoquinolin-6-yl]-5-fluoro-4-methylbenzamide
SMILESCc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc2c(=O)n(CC3CC3)cc(S(=O)(=O)C3CCNCC3)c2c1
InChIInChI=1S/C29H32FN3O4S/c1-17-24(13-20(14-26(17)30)28(34)32-21-5-6-21)19-4-7-23-25(12-19)27(16-33(29(23)35)15-18-2-3-18)38(36,37)22-8-10-31-11-9-22/h4,7,12-14,16,18,21-22,31H,2-3,5-6,8-11,15H2,1H3,(H,32,34)
InChIKeyMVUQZEDVIXTHDX-UHFFFAOYSA-N
MW537.66 g/mol
LogP3.94
Rot. Bonds7

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

N-cyclopropyl-3-[2-(cyclopropylmethyl)-1-oxo-4-piperidin-4-ylsulfonylisoquinolin-6-yl]-5-fluoro-4-methylbenzamide (PubChem CID 59285283) has the molecular formula C29H32FN3O4S and a molecular weight of 537.66 g/mol. Its IUPAC name is N-cyclopropyl-3-[2-(cyclopropylmethyl)-1-oxo-4-piperidin-4-ylsulfonylisoquinolin-6-yl]-5-fluoro-4-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[2-(cyclopropylmethyl)-1-oxo-4-piperidin-4-ylsulfonylisoquinolin-6-yl]-5-fluoro-4-methylbenzamide
PubChem CID59285283
Molecular FormulaC29H32FN3O4S
Molecular Weight537.66 g/mol
Exact Mass537.21
IUPAC NameN-cyclopropyl-3-[2-(cyclopropylmethyl)-1-oxo-4-piperidin-4-ylsulfonylisoquinolin-6-yl]-5-fluoro-4-methylbenzamide
SMILESCc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc2c(=O)n(CC3CC3)cc(S(=O)(=O)C3CCNCC3)c2c1
InChIInChI=1S/C29H32FN3O4S/c1-17-24(13-20(14-26(17)30)28(34)32-21-5-6-21)19-4-7-23-25(12-19)27(16-33(29(23)35)15-18-2-3-18)38(36,37)22-8-10-31-11-9-22/h4,7,12-14,16,18,21-22,31H,2-3,5-6,8-11,15H2,1H3,(H,32,34)
InChIKeyMVUQZEDVIXTHDX-UHFFFAOYSA-N
XLogP3.94
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.66
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[2-(cyclopropylmethyl)-1-oxo-4-piperidin-4-ylsulfonylisoquinolin-6-yl]-5-fluoro-4-methylbenzamide?
The IUPAC name of N-cyclopropyl-3-[2-(cyclopropylmethyl)-1-oxo-4-piperidin-4-ylsulfonylisoquinolin-6-yl]-5-fluoro-4-methylbenzamide (CID 59285283) is N-cyclopropyl-3-[2-(cyclopropylmethyl)-1-oxo-4-piperidin-4-ylsulfonylisoquinolin-6-yl]-5-fluoro-4-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-3-[2-(cyclopropylmethyl)-1-oxo-4-piperidin-4-ylsulfonylisoquinolin-6-yl]-5-fluoro-4-methylbenzamide?
The canonical SMILES for N-cyclopropyl-3-[2-(cyclopropylmethyl)-1-oxo-4-piperidin-4-ylsulfonylisoquinolin-6-yl]-5-fluoro-4-methylbenzamide is Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc2c(=O)n(CC3CC3)cc(S(=O)(=O)C3CCNCC3)c2c1.
What is the InChIKey of N-cyclopropyl-3-[2-(cyclopropylmethyl)-1-oxo-4-piperidin-4-ylsulfonylisoquinolin-6-yl]-5-fluoro-4-methylbenzamide?
The InChIKey is MVUQZEDVIXTHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O4S/c1-17-24(13-20(14-26(17)30)28(34)32-21-5-6-21)19-4-7-23-25(12-19)27(16-33(29(23)35)15-18-2-3-18)38(36,37)22-8-10-31-11-9-22/h4,7,12-14,16,18,21-22,31H,2-3,5-6,8-11,15H2,1H3,(H,32,34).
What are the key properties of N-cyclopropyl-3-[2-(cyclopropylmethyl)-1-oxo-4-piperidin-4-ylsulfonylisoquinolin-6-yl]-5-fluoro-4-methylbenzamide?
N-cyclopropyl-3-[2-(cyclopropylmethyl)-1-oxo-4-piperidin-4-ylsulfonylisoquinolin-6-yl]-5-fluoro-4-methylbenzamide has a molecular weight of 537.66 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[2-(cyclopropylmethyl)-1-oxo-4-piperidin-4-ylsulfonylisoquinolin-6-yl]-5-fluoro-4-methylbenzamide is sourced from PubChem (CID 59285283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).