2-cycloheptyl-N-[2-(1,3-dihydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide

C21H28N2O4 — CID 24895027

IUPAC2-cycloheptyl-N-[2-(1,3-dihydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide
SMILESO=C(CC1CCCCCC1)Nc1cccc2c(=O)n(C(CO)CO)ccc12
InChIInChI=1S/C21H28N2O4/c24-13-16(14-25)23-11-10-17-18(21(23)27)8-5-9-19(17)22-20(26)12-15-6-3-1-2-4-7-15/h5,8-11,15-16,24-25H,1-4,6-7,12-14H2,(H,22,26)
InChIKeyNPYQIVZXHDWTRS-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.83
Rot. Bonds6

About 2-cycloheptyl-N-[2-(1,3-dihydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide

2-cycloheptyl-N-[2-(1,3-dihydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide (PubChem CID 24895027) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-cycloheptyl-N-[2-(1,3-dihydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide.

Molecular Properties

Compound Name2-cycloheptyl-N-[2-(1,3-dihydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide
PubChem CID24895027
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name2-cycloheptyl-N-[2-(1,3-dihydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide
SMILESO=C(CC1CCCCCC1)Nc1cccc2c(=O)n(C(CO)CO)ccc12
InChIInChI=1S/C21H28N2O4/c24-13-16(14-25)23-11-10-17-18(21(23)27)8-5-9-19(17)22-20(26)12-15-6-3-1-2-4-7-15/h5,8-11,15-16,24-25H,1-4,6-7,12-14H2,(H,22,26)
InChIKeyNPYQIVZXHDWTRS-UHFFFAOYSA-N
XLogP2.83
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cycloheptyl-N-[2-(1,3-dihydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide?
The IUPAC name of 2-cycloheptyl-N-[2-(1,3-dihydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide (CID 24895027) is 2-cycloheptyl-N-[2-(1,3-dihydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide.
What is the SMILES notation for 2-cycloheptyl-N-[2-(1,3-dihydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide?
The canonical SMILES for 2-cycloheptyl-N-[2-(1,3-dihydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide is O=C(CC1CCCCCC1)Nc1cccc2c(=O)n(C(CO)CO)ccc12.
What is the InChIKey of 2-cycloheptyl-N-[2-(1,3-dihydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide?
The InChIKey is NPYQIVZXHDWTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c24-13-16(14-25)23-11-10-17-18(21(23)27)8-5-9-19(17)22-20(26)12-15-6-3-1-2-4-7-15/h5,8-11,15-16,24-25H,1-4,6-7,12-14H2,(H,22,26).
What are the key properties of 2-cycloheptyl-N-[2-(1,3-dihydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide?
2-cycloheptyl-N-[2-(1,3-dihydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide has a molecular weight of 372.47 g/mol, XLogP of 2.83, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptyl-N-[2-(1,3-dihydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide is sourced from PubChem (CID 24895027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).