6-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]hexanoic acid

C16H23N3O4 — CID 51054457

IUPAC6-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)Cn1nc2c(cc1=O)CCCC2
InChIInChI=1S/C16H23N3O4/c20-14(17-9-5-1-2-8-16(22)23)11-19-15(21)10-12-6-3-4-7-13(12)18-19/h10H,1-9,11H2,(H,17,20)(H,22,23)
InChIKeyFCATYFJMMVGIES-UHFFFAOYSA-N
MW321.38 g/mol
LogP0.88
Rot. Bonds8

About 6-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]hexanoic acid

6-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]hexanoic acid (PubChem CID 51054457) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is 6-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]hexanoic acid
PubChem CID51054457
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name6-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)Cn1nc2c(cc1=O)CCCC2
InChIInChI=1S/C16H23N3O4/c20-14(17-9-5-1-2-8-16(22)23)11-19-15(21)10-12-6-3-4-7-13(12)18-19/h10H,1-9,11H2,(H,17,20)(H,22,23)
InChIKeyFCATYFJMMVGIES-UHFFFAOYSA-N
XLogP0.88
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]hexanoic acid?
The IUPAC name of 6-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]hexanoic acid (CID 51054457) is 6-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]hexanoic acid?
The canonical SMILES for 6-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]hexanoic acid is O=C(O)CCCCCNC(=O)Cn1nc2c(cc1=O)CCCC2.
What is the InChIKey of 6-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]hexanoic acid?
The InChIKey is FCATYFJMMVGIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c20-14(17-9-5-1-2-8-16(22)23)11-19-15(21)10-12-6-3-4-7-13(12)18-19/h10H,1-9,11H2,(H,17,20)(H,22,23).
What are the key properties of 6-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]hexanoic acid?
6-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]hexanoic acid has a molecular weight of 321.38 g/mol, XLogP of 0.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetyl]amino]hexanoic acid is sourced from PubChem (CID 51054457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).