2-[2-(1-oxoisoquinolin-2-yl)propanoylamino]cyclohexane-1-carboxamide

C19H23N3O3 — CID 154737395

IUPAC2-[2-(1-oxoisoquinolin-2-yl)propanoylamino]cyclohexane-1-carboxamide
SMILESCC(C(=O)NC1CCCCC1C(N)=O)n1ccc2ccccc2c1=O
InChIInChI=1S/C19H23N3O3/c1-12(18(24)21-16-9-5-4-8-15(16)17(20)23)22-11-10-13-6-2-3-7-14(13)19(22)25/h2-3,6-7,10-12,15-16H,4-5,8-9H2,1H3,(H2,20,23)(H,21,24)
InChIKeyWJSZSGIZKCEPCK-UHFFFAOYSA-N
MW341.41 g/mol
LogP1.72
Rot. Bonds4

About 2-[2-(1-oxoisoquinolin-2-yl)propanoylamino]cyclohexane-1-carboxamide

2-[2-(1-oxoisoquinolin-2-yl)propanoylamino]cyclohexane-1-carboxamide (PubChem CID 154737395) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 2-[2-(1-oxoisoquinolin-2-yl)propanoylamino]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name2-[2-(1-oxoisoquinolin-2-yl)propanoylamino]cyclohexane-1-carboxamide
PubChem CID154737395
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name2-[2-(1-oxoisoquinolin-2-yl)propanoylamino]cyclohexane-1-carboxamide
SMILESCC(C(=O)NC1CCCCC1C(N)=O)n1ccc2ccccc2c1=O
InChIInChI=1S/C19H23N3O3/c1-12(18(24)21-16-9-5-4-8-15(16)17(20)23)22-11-10-13-6-2-3-7-14(13)19(22)25/h2-3,6-7,10-12,15-16H,4-5,8-9H2,1H3,(H2,20,23)(H,21,24)
InChIKeyWJSZSGIZKCEPCK-UHFFFAOYSA-N
XLogP1.72
TPSA94.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-oxoisoquinolin-2-yl)propanoylamino]cyclohexane-1-carboxamide?
The IUPAC name of 2-[2-(1-oxoisoquinolin-2-yl)propanoylamino]cyclohexane-1-carboxamide (CID 154737395) is 2-[2-(1-oxoisoquinolin-2-yl)propanoylamino]cyclohexane-1-carboxamide.
What is the SMILES notation for 2-[2-(1-oxoisoquinolin-2-yl)propanoylamino]cyclohexane-1-carboxamide?
The canonical SMILES for 2-[2-(1-oxoisoquinolin-2-yl)propanoylamino]cyclohexane-1-carboxamide is CC(C(=O)NC1CCCCC1C(N)=O)n1ccc2ccccc2c1=O.
What is the InChIKey of 2-[2-(1-oxoisoquinolin-2-yl)propanoylamino]cyclohexane-1-carboxamide?
The InChIKey is WJSZSGIZKCEPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-12(18(24)21-16-9-5-4-8-15(16)17(20)23)22-11-10-13-6-2-3-7-14(13)19(22)25/h2-3,6-7,10-12,15-16H,4-5,8-9H2,1H3,(H2,20,23)(H,21,24).
What are the key properties of 2-[2-(1-oxoisoquinolin-2-yl)propanoylamino]cyclohexane-1-carboxamide?
2-[2-(1-oxoisoquinolin-2-yl)propanoylamino]cyclohexane-1-carboxamide has a molecular weight of 341.41 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-oxoisoquinolin-2-yl)propanoylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 154737395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).