3-[[2-(4-amino-5-iminopyrrol-3-yl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C21H22N6O2 — CID 135136838

IUPAC3-[[2-(4-amino-5-iminopyrrol-3-yl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILES[H]/N=C1\N=CC(c2nc(NC3C4CCC(CC4)C3C(=O)O)c3ccccc3n2)=C1N
InChIInChI=1S/C21H22N6O2/c22-16-13(9-24-18(16)23)20-25-14-4-2-1-3-12(14)19(27-20)26-17-11-7-5-10(6-8-11)15(17)21(28)29/h1-4,9-11,15,17H,5-8H2,(H,28,29)(H3,22,23,24)(H,25,26,27)
InChIKeySUVCTOPXQJLXRF-UHFFFAOYSA-N
MW390.45 g/mol
LogP2.66
Rot. Bonds4

About 3-[[2-(4-amino-5-iminopyrrol-3-yl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

3-[[2-(4-amino-5-iminopyrrol-3-yl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 135136838) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 3-[[2-(4-amino-5-iminopyrrol-3-yl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(4-amino-5-iminopyrrol-3-yl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID135136838
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name3-[[2-(4-amino-5-iminopyrrol-3-yl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILES[H]/N=C1\N=CC(c2nc(NC3C4CCC(CC4)C3C(=O)O)c3ccccc3n2)=C1N
InChIInChI=1S/C21H22N6O2/c22-16-13(9-24-18(16)23)20-25-14-4-2-1-3-12(14)19(27-20)26-17-11-7-5-10(6-8-11)15(17)21(28)29/h1-4,9-11,15,17H,5-8H2,(H,28,29)(H3,22,23,24)(H,25,26,27)
InChIKeySUVCTOPXQJLXRF-UHFFFAOYSA-N
XLogP2.66
TPSA137.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-amino-5-iminopyrrol-3-yl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[[2-(4-amino-5-iminopyrrol-3-yl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 135136838) is 3-[[2-(4-amino-5-iminopyrrol-3-yl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[[2-(4-amino-5-iminopyrrol-3-yl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[[2-(4-amino-5-iminopyrrol-3-yl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is [H]/N=C1\N=CC(c2nc(NC3C4CCC(CC4)C3C(=O)O)c3ccccc3n2)=C1N.
What is the InChIKey of 3-[[2-(4-amino-5-iminopyrrol-3-yl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is SUVCTOPXQJLXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2/c22-16-13(9-24-18(16)23)20-25-14-4-2-1-3-12(14)19(27-20)26-17-11-7-5-10(6-8-11)15(17)21(28)29/h1-4,9-11,15,17H,5-8H2,(H,28,29)(H3,22,23,24)(H,25,26,27).
What are the key properties of 3-[[2-(4-amino-5-iminopyrrol-3-yl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[[2-(4-amino-5-iminopyrrol-3-yl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 390.45 g/mol, XLogP of 2.66, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-amino-5-iminopyrrol-3-yl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 135136838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).