trans-(1S,3S)-3-(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)cyclopentane-1-carboxylic acid

C22H18N4O3 — CID 99803172

IUPACtrans-(1S,3S)-3-(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@H]1CC[C@H](c2nc3ccccc3c3nc(=O)c(-c4ccccc4)nn23)C1
InChIInChI=1S/C22H18N4O3/c27-21-18(13-6-2-1-3-7-13)25-26-19(14-10-11-15(12-14)22(28)29)23-17-9-5-4-8-16(17)20(26)24-21/h1-9,14-15H,10-12H2,(H,28,29)/t14-,15-/m0/s1
InChIKeyPPFXQZJAKICPEJ-GJZGRUSLSA-N
MW386.41 g/mol
LogP3.27
Rot. Bonds3

About trans-(1S,3S)-3-(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)cyclopentane-1-carboxylic acid

trans-(1S,3S)-3-(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)cyclopentane-1-carboxylic acid (PubChem CID 99803172) has the molecular formula C22H18N4O3 and a molecular weight of 386.41 g/mol. Its IUPAC name is trans-(1S,3S)-3-(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)cyclopentane-1-carboxylic acid
PubChem CID99803172
Molecular FormulaC22H18N4O3
Molecular Weight386.41 g/mol
Exact Mass386.14
IUPAC Nametrans-(1S,3S)-3-(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@H]1CC[C@H](c2nc3ccccc3c3nc(=O)c(-c4ccccc4)nn23)C1
InChIInChI=1S/C22H18N4O3/c27-21-18(13-6-2-1-3-7-13)25-26-19(14-10-11-15(12-14)22(28)29)23-17-9-5-4-8-16(17)20(26)24-21/h1-9,14-15H,10-12H2,(H,28,29)/t14-,15-/m0/s1
InChIKeyPPFXQZJAKICPEJ-GJZGRUSLSA-N
XLogP3.27
TPSA97.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)cyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)cyclopentane-1-carboxylic acid (CID 99803172) is trans-(1S,3S)-3-(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)cyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)cyclopentane-1-carboxylic acid is O=C(O)[C@H]1CC[C@H](c2nc3ccccc3c3nc(=O)c(-c4ccccc4)nn23)C1.
What is the InChIKey of trans-(1S,3S)-3-(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)cyclopentane-1-carboxylic acid?
The InChIKey is PPFXQZJAKICPEJ-GJZGRUSLSA-N. The full InChI is InChI=1S/C22H18N4O3/c27-21-18(13-6-2-1-3-7-13)25-26-19(14-10-11-15(12-14)22(28)29)23-17-9-5-4-8-16(17)20(26)24-21/h1-9,14-15H,10-12H2,(H,28,29)/t14-,15-/m0/s1.
What are the key properties of trans-(1S,3S)-3-(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)cyclopentane-1-carboxylic acid?
trans-(1S,3S)-3-(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)cyclopentane-1-carboxylic acid has a molecular weight of 386.41 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-(2-oxo-3-phenyl-[1,2,4]triazino[2,3-c]quinazolin-6-yl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 99803172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).