1-[[2-(4-oxoquinolin-1-yl)acetyl]amino]cycloheptane-1-carboxylic acid

C19H22N2O4 — CID 120538567

IUPAC1-[[2-(4-oxoquinolin-1-yl)acetyl]amino]cycloheptane-1-carboxylic acid
SMILESO=C(Cn1ccc(=O)c2ccccc21)NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C19H22N2O4/c22-16-9-12-21(15-8-4-3-7-14(15)16)13-17(23)20-19(18(24)25)10-5-1-2-6-11-19/h3-4,7-9,12H,1-2,5-6,10-11,13H2,(H,20,23)(H,24,25)
InChIKeyPMSAFZOLJOXRHK-UHFFFAOYSA-N
MW342.39 g/mol
LogP2.30
Rot. Bonds4

About 1-[[2-(4-oxoquinolin-1-yl)acetyl]amino]cycloheptane-1-carboxylic acid

1-[[2-(4-oxoquinolin-1-yl)acetyl]amino]cycloheptane-1-carboxylic acid (PubChem CID 120538567) has the molecular formula C19H22N2O4 and a molecular weight of 342.39 g/mol. Its IUPAC name is 1-[[2-(4-oxoquinolin-1-yl)acetyl]amino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(4-oxoquinolin-1-yl)acetyl]amino]cycloheptane-1-carboxylic acid
PubChem CID120538567
Molecular FormulaC19H22N2O4
Molecular Weight342.39 g/mol
Exact Mass342.16
IUPAC Name1-[[2-(4-oxoquinolin-1-yl)acetyl]amino]cycloheptane-1-carboxylic acid
SMILESO=C(Cn1ccc(=O)c2ccccc21)NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C19H22N2O4/c22-16-9-12-21(15-8-4-3-7-14(15)16)13-17(23)20-19(18(24)25)10-5-1-2-6-11-19/h3-4,7-9,12H,1-2,5-6,10-11,13H2,(H,20,23)(H,24,25)
InChIKeyPMSAFZOLJOXRHK-UHFFFAOYSA-N
XLogP2.30
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-oxoquinolin-1-yl)acetyl]amino]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[[2-(4-oxoquinolin-1-yl)acetyl]amino]cycloheptane-1-carboxylic acid (CID 120538567) is 1-[[2-(4-oxoquinolin-1-yl)acetyl]amino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(4-oxoquinolin-1-yl)acetyl]amino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[[2-(4-oxoquinolin-1-yl)acetyl]amino]cycloheptane-1-carboxylic acid is O=C(Cn1ccc(=O)c2ccccc21)NC1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-[[2-(4-oxoquinolin-1-yl)acetyl]amino]cycloheptane-1-carboxylic acid?
The InChIKey is PMSAFZOLJOXRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c22-16-9-12-21(15-8-4-3-7-14(15)16)13-17(23)20-19(18(24)25)10-5-1-2-6-11-19/h3-4,7-9,12H,1-2,5-6,10-11,13H2,(H,20,23)(H,24,25).
What are the key properties of 1-[[2-(4-oxoquinolin-1-yl)acetyl]amino]cycloheptane-1-carboxylic acid?
1-[[2-(4-oxoquinolin-1-yl)acetyl]amino]cycloheptane-1-carboxylic acid has a molecular weight of 342.39 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-oxoquinolin-1-yl)acetyl]amino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 120538567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).