3-(cyclobutylamino)-4-(quinolin-6-ylamino)cyclobut-3-ene-1,2-dione

C17H15N3O2 — CID 175497517

IUPAC3-(cyclobutylamino)-4-(quinolin-6-ylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(Nc2ccc3ncccc3c2)c(NC2CCC2)c1=O
InChIInChI=1S/C17H15N3O2/c21-16-14(19-11-4-1-5-11)15(17(16)22)20-12-6-7-13-10(9-12)3-2-8-18-13/h2-3,6-9,11,19-20H,1,4-5H2
InChIKeyKTCAXDMWHJZIFM-UHFFFAOYSA-N
MW293.33 g/mol
LogP2.54
Rot. Bonds4

About 3-(cyclobutylamino)-4-(quinolin-6-ylamino)cyclobut-3-ene-1,2-dione

3-(cyclobutylamino)-4-(quinolin-6-ylamino)cyclobut-3-ene-1,2-dione (PubChem CID 175497517) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is 3-(cyclobutylamino)-4-(quinolin-6-ylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(cyclobutylamino)-4-(quinolin-6-ylamino)cyclobut-3-ene-1,2-dione
PubChem CID175497517
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Name3-(cyclobutylamino)-4-(quinolin-6-ylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(Nc2ccc3ncccc3c2)c(NC2CCC2)c1=O
InChIInChI=1S/C17H15N3O2/c21-16-14(19-11-4-1-5-11)15(17(16)22)20-12-6-7-13-10(9-12)3-2-8-18-13/h2-3,6-9,11,19-20H,1,4-5H2
InChIKeyKTCAXDMWHJZIFM-UHFFFAOYSA-N
XLogP2.54
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(cyclobutylamino)-4-(quinolin-6-ylamino)cyclobut-3-ene-1,2-dione with MolForge

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Related Compounds

4-N-cyclopropyl-6-N-quinolin-6-ylpyrimidine-4,6-diamine
CID 117083767
3-(1,3-benzoxazol-6-ylamino)-4-(cyclopentylamino)cyclobut-3-ene-1,2-dione
CID 175495909
N-(thian-4-yl)quinolin-6-amine
CID 62635274
N-(2,6-dimethylcyclohexyl)quinolin-6-amine
CID 63476642
1-N-quinolin-6-ylcyclobutane-1,3-diamine
CID 80562353
6-N-cyclopropyl-9-phenyl-2-N-quinolin-6-ylpurine-2,6-diamine
CID 117080182
2-(quinolin-6-ylamino)pyridin-3-ol
CID 139352880
N-(4,6-dihydrazinylpyrimidin-2-yl)quinolin-6-amine
CID 139976319
N-(3-ethoxycyclobutyl)quinolin-6-amine
CID 112573906
2-N-quinolin-6-ylpyridine-2,3-diamine
CID 62634591
2-[6-(cyclobutylamino)-2-(quinolin-6-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 58774174
4-methyl-N-quinolin-6-yl-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 83188493

Frequently Asked Questions

What is the IUPAC name of 3-(cyclobutylamino)-4-(quinolin-6-ylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(cyclobutylamino)-4-(quinolin-6-ylamino)cyclobut-3-ene-1,2-dione (CID 175497517) is 3-(cyclobutylamino)-4-(quinolin-6-ylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(cyclobutylamino)-4-(quinolin-6-ylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(cyclobutylamino)-4-(quinolin-6-ylamino)cyclobut-3-ene-1,2-dione is O=c1c(Nc2ccc3ncccc3c2)c(NC2CCC2)c1=O.
What is the InChIKey of 3-(cyclobutylamino)-4-(quinolin-6-ylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is KTCAXDMWHJZIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2/c21-16-14(19-11-4-1-5-11)15(17(16)22)20-12-6-7-13-10(9-12)3-2-8-18-13/h2-3,6-9,11,19-20H,1,4-5H2.
What are the key properties of 3-(cyclobutylamino)-4-(quinolin-6-ylamino)cyclobut-3-ene-1,2-dione?
3-(cyclobutylamino)-4-(quinolin-6-ylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 293.33 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclobutylamino)-4-(quinolin-6-ylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 175497517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).