2-[5-[acetyl(cycloheptyl)amino]-1-oxoisoquinolin-2-yl]-3-hydroxypropanamide

C21H27N3O4 — CID 91442017

IUPAC2-[5-[acetyl(cycloheptyl)amino]-1-oxoisoquinolin-2-yl]-3-hydroxypropanamide
SMILESCC(=O)N(c1cccc2c(=O)n(C(CO)C(N)=O)ccc12)C1CCCCCC1
InChIInChI=1S/C21H27N3O4/c1-14(26)24(15-7-4-2-3-5-8-15)18-10-6-9-17-16(18)11-12-23(21(17)28)19(13-25)20(22)27/h6,9-12,15,19,25H,2-5,7-8,13H2,1H3,(H2,22,27)
InChIKeyVRWXNGMOVCLKAO-UHFFFAOYSA-N
MW385.46 g/mol
LogP2.10
Rot. Bonds5

About 2-[5-[acetyl(cycloheptyl)amino]-1-oxoisoquinolin-2-yl]-3-hydroxypropanamide

2-[5-[acetyl(cycloheptyl)amino]-1-oxoisoquinolin-2-yl]-3-hydroxypropanamide (PubChem CID 91442017) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 2-[5-[acetyl(cycloheptyl)amino]-1-oxoisoquinolin-2-yl]-3-hydroxypropanamide.

Molecular Properties

Compound Name2-[5-[acetyl(cycloheptyl)amino]-1-oxoisoquinolin-2-yl]-3-hydroxypropanamide
PubChem CID91442017
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name2-[5-[acetyl(cycloheptyl)amino]-1-oxoisoquinolin-2-yl]-3-hydroxypropanamide
SMILESCC(=O)N(c1cccc2c(=O)n(C(CO)C(N)=O)ccc12)C1CCCCCC1
InChIInChI=1S/C21H27N3O4/c1-14(26)24(15-7-4-2-3-5-8-15)18-10-6-9-17-16(18)11-12-23(21(17)28)19(13-25)20(22)27/h6,9-12,15,19,25H,2-5,7-8,13H2,1H3,(H2,22,27)
InChIKeyVRWXNGMOVCLKAO-UHFFFAOYSA-N
XLogP2.10
TPSA105.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[acetyl(cycloheptyl)amino]-1-oxoisoquinolin-2-yl]-3-hydroxypropanamide?
The IUPAC name of 2-[5-[acetyl(cycloheptyl)amino]-1-oxoisoquinolin-2-yl]-3-hydroxypropanamide (CID 91442017) is 2-[5-[acetyl(cycloheptyl)amino]-1-oxoisoquinolin-2-yl]-3-hydroxypropanamide.
What is the SMILES notation for 2-[5-[acetyl(cycloheptyl)amino]-1-oxoisoquinolin-2-yl]-3-hydroxypropanamide?
The canonical SMILES for 2-[5-[acetyl(cycloheptyl)amino]-1-oxoisoquinolin-2-yl]-3-hydroxypropanamide is CC(=O)N(c1cccc2c(=O)n(C(CO)C(N)=O)ccc12)C1CCCCCC1.
What is the InChIKey of 2-[5-[acetyl(cycloheptyl)amino]-1-oxoisoquinolin-2-yl]-3-hydroxypropanamide?
The InChIKey is VRWXNGMOVCLKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-14(26)24(15-7-4-2-3-5-8-15)18-10-6-9-17-16(18)11-12-23(21(17)28)19(13-25)20(22)27/h6,9-12,15,19,25H,2-5,7-8,13H2,1H3,(H2,22,27).
What are the key properties of 2-[5-[acetyl(cycloheptyl)amino]-1-oxoisoquinolin-2-yl]-3-hydroxypropanamide?
2-[5-[acetyl(cycloheptyl)amino]-1-oxoisoquinolin-2-yl]-3-hydroxypropanamide has a molecular weight of 385.46 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[acetyl(cycloheptyl)amino]-1-oxoisoquinolin-2-yl]-3-hydroxypropanamide is sourced from PubChem (CID 91442017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).